5-[(1,3-benzothiazol-2-yl)carbamoyl]pentanoic acid

• ChemBase ID: 13911
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c12c(sc(n1)NC(=O)CCCCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CCCCC(=O)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C13H14N2O3S/c16-11(7-3-4-8-12(17)18)15-13-14-9-5-1-2-6-10(9)19-13/h1-2,5-6H,3-4,7-8H2,(H,17,18)(H,14,15,16)
• InChIKey: KUIGXJGQENXXEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1,3-benzothiazol-2-yl)carbamoyl]pentanoic acid
• IUPAC Traditional name: 5-[(1,3-benzothiazol-2-yl)carbamoyl]pentanoic acid
• Synonyms: 5-(Benzothiazol-2-ylcarbamoyl)-pentanoic acid

Database IDs

• MDL Number: MFCD01077684
• PubChem SID: 160977218
• PubChem CID: 2063723

CALCULATED PROPERTIES

• Acid pKa: 4.4337554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6488962
• LogD (pH = 7.4): -0.11252042
• Log P: 2.7494323
• Molar Refractivity: 71.5603 cm^3
• Polarizability: 28.413492 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false