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

• ChemBase ID: 115719
• Molecular Formular: C13H13N3O4S
• Molecular Mass: 307.32502
• Monoisotopic Mass: 307.06267691
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C13H13N3O4S/c1-20-10-5-3-2-4-9(10)15-12(19)16-13-14-8(7-21-13)6-11(17)18/h2-5,7H,6H2,1H3,(H,17,18)(H2,14,15,16,19)
• InChIKey: DRSPTGHJYAZUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09044822
• PubChem SID: 162100424
• PubChem CID: 16772505

CALCULATED PROPERTIES

• Acid pKa: 3.4132574
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.25259408
• LogD (pH = 7.4): -1.0729446
• Log P: 2.3276253
• Molar Refractivity: 78.1333 cm^3
• Polarizability: 28.729885 Å^3
• Polar Surface Area: 100.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.108

Product Information

• Purity: 95+%