2-({[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]methyl}sulfanyl)acetic acid

• ChemBase ID: 11186
• Molecular Formular: C12H12N2O3S2
• Molecular Mass: 296.36528
• Monoisotopic Mass: 296.02893425
• SMILES: c1(nc2c(s1)cc(cc2)C)NC(=O)CSCC(=O)O
• Canonical SMILES: O=C(Nc1nc2c(s1)cc(cc2)C)CSCC(=O)O
• InChI: InChI=1S/C12H12N2O3S2/c1-7-2-3-8-9(4-7)19-12(13-8)14-10(15)5-18-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)(H,13,14,15)
• InChIKey: ARGSLYMLRAVKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: [(6-Methyl-benzothiazol-2-ylcarbamoyl)-methyl-sulfanyl]-acetic acid

Database IDs

• CAS Number: 332383-09-2
• MDL Number: MFCD00823115
• PubChem SID: 160974493
• PubChem CID: 847318

CALCULATED PROPERTIES

• Acid pKa: 3.980239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8005646
• LogD (pH = 7.4): -0.8414907
• Log P: 2.3290775
• Molar Refractivity: 75.2186 cm^3
• Polarizability: 29.572985 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false