2-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 117382
• Molecular Formular: C14H14N2O4S2
• Molecular Mass: 338.40196
• Monoisotopic Mass: 338.03949894
• SMILES: n1c(scc1CC(=O)O)SCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CSc1scc(n1)CC(=O)O
• InChI: InChI=1S/C14H14N2O4S2/c1-20-11-4-2-3-9(5-11)15-12(17)8-22-14-16-10(7-21-14)6-13(18)19/h2-5,7H,6,8H2,1H3,(H,15,17)(H,18,19)
• InChIKey: VAEPSCDKLQBPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-({2-[(3-methoxyphenyl)amino]-2-oxoethyl}thio)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD16653133
• PubChem SID: 162102489
• PubChem CID: 25766030

CALCULATED PROPERTIES

• Acid pKa: 3.589101
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49920508
• LogD (pH = 7.4): -0.9376367
• Log P: 2.4113843
• Molar Refractivity: 85.4069 cm^3
• Polarizability: 32.471596 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.931

Product Information

• Purity: 95+%