3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 16495
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: c12c(nc(s1)NC(=O)CCC(=O)O)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NC(=O)CCC(=O)O
• InChI: InChI=1S/C12H12N2O4S/c1-18-7-2-3-8-9(6-7)19-12(13-8)14-10(15)4-5-11(16)17/h2-3,6H,4-5H2,1H3,(H,16,17)(H,13,14,15)
• InChIKey: GMYHIQLHBHMJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]propanoic acid
• Synonyms: N-(6-Methoxy-benzothiazol-2-yl)-succinamic acid

Database IDs

• MDL Number: MFCD01683412
• PubChem SID: 160979802
• PubChem CID: 847271

CALCULATED PROPERTIES

• Acid pKa: 4.0798025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.26954508
• LogD (pH = 7.4): -1.4091163
• Log P: 1.7026236
• Molar Refractivity: 68.8215 cm^3
• Polarizability: 27.288174 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false