3-{[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 14203
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: c1(c2nc(sc2)C)ccc(cc1)NC(=O)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)c1csc(n1)C)CCC(=O)O
• InChI: InChI=1S/C14H14N2O3S/c1-9-15-12(8-20-9)10-2-4-11(5-3-10)16-13(17)6-7-14(18)19/h2-5,8H,6-7H2,1H3,(H,16,17)(H,18,19)
• InChIKey: JDWNOTPJIJMTCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl}propanoic acid
• Synonyms: N-[4-(2-Methyl-thiazol-4-yl)-phenyl]-succinamic acid

Database IDs

• MDL Number: MFCD02224075
• PubChem SID: 160977510
• PubChem CID: 847147

CALCULATED PROPERTIES

• Acid pKa: 4.321789
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.63748544
• LogD (pH = 7.4): -1.1029847
• Log P: 1.7015811
• Molar Refractivity: 76.2276 cm^3
• Polarizability: 29.89471 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