4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]butanoic acid

• ChemBase ID: 11184
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: c1(nc2c(s1)cc(cc2)OC)NC(=O)CCCC(=O)O
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NC(=O)CCCC(=O)O
• InChI: InChI=1S/C13H14N2O4S/c1-19-8-5-6-9-10(7-8)20-13(14-9)15-11(16)3-2-4-12(17)18/h5-7H,2-4H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: MVBYUSBQMSXPKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]butanoic acid
• Synonyms: 4-(6-Methoxy-benzothiazol-2-ylcarbamoyl)-butyric acid

Database IDs

• CAS Number: 436086-78-1
• MDL Number: MFCD02585380
• PubChem SID: 160974491
• PubChem CID: 847272

CALCULATED PROPERTIES

• Acid pKa: 4.1999297
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8284035
• LogD (pH = 7.4): -0.88652396
• Log P: 2.1471922
• Molar Refractivity: 73.4225 cm^3
• Polarizability: 29.11761 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false