2-{[4-(thiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl}benzoic acid

• ChemBase ID: 12738
• Molecular Formular: C15H10N2O3S2
• Molecular Mass: 330.3815
• Monoisotopic Mass: 330.01328419
• SMILES: c1ccc(c(c1)C(=O)O)C(=O)Nc1nc(cs1)c1cccs1
• Canonical SMILES: OC(=O)c1ccccc1C(=O)Nc1scc(n1)c1cccs1
• InChI: InChI=1S/C15H10N2O3S2/c18-13(9-4-1-2-5-10(9)14(19)20)17-15-16-11(8-22-15)12-6-3-7-21-12/h1-8H,(H,19,20)(H,16,17,18)
• InChIKey: OHMMCOAMMMUDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(thiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl}benzoic acid
• IUPAC Traditional name: 2-{[4-(thiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl}benzoic acid
• Synonyms: N-(4-Thiophen-2-yl-thiazol-2-yl)-phthalamic acid

Database IDs

• CAS Number: 325807-37-2
• MDL Number: MFCD02048054
• PubChem SID: 160976045
• PubChem CID: 764152

CALCULATED PROPERTIES

• Acid pKa: 2.903886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.326597
• LogD (pH = 7.4): 0.3868312
• Log P: 3.8759801
• Molar Refractivity: 85.1835 cm^3
• Polarizability: 32.70577 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false