4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid

C10H7NO2S2 — CID 22124312

IUPAC4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2csc(=S)[nH]2)cc1
InChIInChI=1S/C10H7NO2S2/c12-9(13)7-3-1-6(2-4-7)8-5-15-10(14)11-8/h1-5H,(H,11,14)(H,12,13)
InChIKeyMLPDMHHZENVEGO-UHFFFAOYSA-N
MW237.31 g/mol
LogP3.17
Rot. Bonds2

About 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid

4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid (PubChem CID 22124312) has the molecular formula C10H7NO2S2 and a molecular weight of 237.31 g/mol. Its IUPAC name is 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid
PubChem CID22124312
Molecular FormulaC10H7NO2S2
Molecular Weight237.31 g/mol
Exact Mass236.99
IUPAC Name4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2csc(=S)[nH]2)cc1
InChIInChI=1S/C10H7NO2S2/c12-9(13)7-3-1-6(2-4-7)8-5-15-10(14)11-8/h1-5H,(H,11,14)(H,12,13)
InChIKeyMLPDMHHZENVEGO-UHFFFAOYSA-N
XLogP3.17
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzamide
CID 18923065
4-[4-(2-methylprop-2-enoxy)phenyl]-3H-1,3-thiazole-2-thione
CID 82362713
4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid
CID 170555585
terephthalic acid
CID 160582437
4-(3-phenyl-2-sulfanylidene-1H-imidazol-5-yl)benzoic acid
CID 24964314
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
4-(3-bromo-4-methoxyphenyl)-3H-1,3-thiazole-2-thione
CID 82308460
4-(2-amino-1H-imidazol-5-yl)benzoic acid;hydrochloride
CID 69483664
4-(1H-imidazol-5-yl)benzoic acid
CID 18617688
4-(4-oxo-1H-pyridin-2-yl)benzoic acid
CID 53229319

Frequently Asked Questions

What is the IUPAC name of 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid?
The IUPAC name of 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid (CID 22124312) is 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid.
What is the SMILES notation for 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid?
The canonical SMILES for 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid is O=C(O)c1ccc(-c2csc(=S)[nH]2)cc1.
What is the InChIKey of 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid?
The InChIKey is MLPDMHHZENVEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S2/c12-9(13)7-3-1-6(2-4-7)8-5-15-10(14)11-8/h1-5H,(H,11,14)(H,12,13).
What are the key properties of 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid?
4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid has a molecular weight of 237.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzoic acid is sourced from PubChem (CID 22124312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).