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

• ChemBase ID: 14281
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c12c(sc(n1)NC(=O)CCCC(=O)O)cccc2C
• Canonical SMILES: O=C(Nc1sc2c(n1)c(C)ccc2)CCCC(=O)O
• InChI: InChI=1S/C13H14N2O3S/c1-8-4-2-5-9-12(8)15-13(19-9)14-10(16)6-3-7-11(17)18/h2,4-5H,3,6-7H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: SZQZTRVNRCYWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02173235
• PubChem SID: 160977588
• PubChem CID: 788327

CALCULATED PROPERTIES

• Acid pKa: 4.262259
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5583019
• LogD (pH = 7.4): -0.1720513
• Log P: 2.818285
• Molar Refractivity: 72.0005 cm^3
• Polarizability: 28.335255 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