3-[(4-sulfanyl-1,2,3-thiadiazol-5-yl)amino]benzoic acid

• ChemBase ID: 58823
• Molecular Formular: C9H7N3O2S2
• Molecular Mass: 253.30078
• Monoisotopic Mass: 252.99796848
• SMILES: c1(c(nns1)S)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Nc1snnc1S
• InChI: InChI=1S/C9H7N3O2S2/c13-9(14)5-2-1-3-6(4-5)10-8-7(15)11-12-16-8/h1-4,10,15H,(H,13,14)
• InChIKey: QCSYOUZRIPAPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-sulfanyl-1,2,3-thiadiazol-5-yl)amino]benzoic acid
• IUPAC Traditional name: 3-[(4-sulfanyl-1,2,3-thiadiazol-5-yl)amino]benzoic acid
• Synonyms: 3-[(4-Mercapto-1,2,3-thiadiazol-5-yl)amino]-benzoic acid

Database IDs

• MDL Number: MFCD16618471
• PubChem SID: 162063586
• PubChem CID: 51342109

CALCULATED PROPERTIES

• Acid pKa: 4.7403193
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6750447
• LogD (pH = 7.4): -0.54507965
• Log P: 2.5131528
• Molar Refractivity: 63.5816 cm^3
• Polarizability: 23.476822 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false