Thiazole

Athanor · official

C₃H₃NS · 85.13 g/mol

IUPAC name: 1,3-thiazole

Also called 1,3-thiazole, thiamine ring

Rings

Open in Athanor

Drawn from its SMILES with RDKit

DangerHighly Flammable liquid and vapor · Flammable liquid and vapor · Harmful if swallowed · Causes skin irritation · Causes serious eye damage · May cause respiratory irritation

Names and identifiers

IUPAC name: 1,3-thiazole
Synonyms: 1,3-thiazole, thiamine ring, 1,3-Thiazole
+ 37 more
Thiazoles, FEMA No. 3615, 320RCW8PEF, DTXSID2059776, CHEBI:43732, RefChem:897653, DTXCID4037875, CHEBI:48901, 206-021-3, MFCD00005315, THIAN-4-ONEOXIME, thiazol, tz, CCRIS 3205, EINECS 206-021-3, UNII-320RCW8PEF, BRN 0103852, a thiazole, racemic thiazole, Thiazole-, Thiazole, 99%, 5H-1,3-thiazole, 1,3-Thiazole #, Thiazole, >=99%, THIAZOLE [FHFI], THIAZOLE [MI], SCHEMBL2665, SCHEMBL3179, SCHEMBL3985, SCHEMBL6291, 4-27-00-00960 (Beilstein Handbook Reference), CHEMBL15605, SCHEMBL105036, SCHEMBL215613, SCHEMBL450348, SCHEMBL451165, SCHEMBL452620
Molecular formula: C₃H₃NS
Empirical formula: C₃H₃NS
Molecular weight: 85.13 g/mol
Exact mass: 84.99862
CAS number: 288-47-1
PubChem CID: 9256
Canonical SMILES: C1=CSC=N1
Isomeric SMILES: C1=CSC=N1
InChI: InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
InChIKey: FZWLAAWBMGSTSO-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Thiazole appears as colorless or pale yellow liquid with a foul odor. (NTP, 1992)[1]
Boiling point: 116.8 °C (242.2 °F) at 760 mmHg (NTP, 1992)[1]
Density: 1.1998 (NTP, 1992) - Denser than water[1]
Solubility in water: Slightly soluble (NTP, 1992)[1]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 5
Rings: 1
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0
H-bond donors: 0
H-bond acceptors: 2
Rotatable bonds: 0
TPSA (Å²): 12.9 computed here · PubChem 41.1
Formal charge: 0
XLogP3: 0.4 PubChem
Complexity: 30 PubChem
Stereocenters: None
Double-bond geometry: None specified
Point group: Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C42.33%
H3.55%
N16.45%
S37.67%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 1.14 Crippen (Wildman and Crippen 1999)
log S (water solubility): -1.83 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.84 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 85.13
log P ≤ 5 (Crippen): 1.14
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 307 company reports to ECHA. Source [2].

Flammable
Corrosive
Harmful or irritant

H225Highly Flammable liquid and vapor (86.3% of reports)
H226Flammable liquid and vapor (13.4% of reports)
H302Harmful if swallowed
H315Causes skin irritation (13% of reports)
H318Causes serious eye damage (12.7% of reports)
H335May cause respiratory irritation (12.7% of reports)

Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]

Safety data sheets on the supplier’s page: eMolecules, BenchChem, Activate Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[3]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[5]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[6]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[7]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[8]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.