methyl 2-[2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamido]benzoate

• ChemBase ID: 36611
• Molecular Formular: C13H12N2O4S2
• Molecular Mass: 324.37538
• Monoisotopic Mass: 324.02384887
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(C(=O)OC)cccc1)S
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)CC1SC(=NC1=O)S
• InChI: InChI=1S/C13H12N2O4S2/c1-19-12(18)7-4-2-3-5-8(7)14-10(16)6-9-11(17)15-13(20)21-9/h2-5,9H,6H2,1H3,(H,14,16)(H,15,17,20)
• InChIKey: XMMRCOQIJSIOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 2-[2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamido]benzoate
• Synonyms: Methyl 2-{[(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetyl]amino}benzoate

Database IDs

• MDL Number: MFCD12027886
• PubChem SID: 160999918
• PubChem CID: 25220294

CALCULATED PROPERTIES

• Acid pKa: 5.7906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4540935
• LogD (pH = 7.4): 1.5906522
• Log P: 2.6179821
• Molar Refractivity: 82.8202 cm^3
• Polarizability: 31.48518 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false