3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 11040
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1cc2c(c(c1)C)nc(s2)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1sc2c(n1)c(C)ccc2)CCC(=O)O
• InChI: InChI=1S/C12H12N2O3S/c1-7-3-2-4-8-11(7)14-12(18-8)13-9(15)5-6-10(16)17/h2-4H,5-6H2,1H3,(H,16,17)(H,13,14,15)
• InChIKey: XXVZBTXSSTUBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]propanoic acid
• Synonyms: N-(4-Methylbenzothiazol-2-yl)succinamic acid

Database IDs

• CAS Number: 312594-50-6
• MDL Number: MFCD01173069
• PubChem SID: 160974347
• PubChem CID: 742451

CALCULATED PROPERTIES

• Acid pKa: 4.187022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0427046
• LogD (pH = 7.4): -0.66871953
• Log P: 2.3737164
• Molar Refractivity: 67.3995 cm^3
• Polarizability: 26.501728 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