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

• ChemBase ID: 36595
• Molecular Formular: C14H14N2O4S2
• Molecular Mass: 338.40196
• Monoisotopic Mass: 338.03949894
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(C(=O)OCC)cc1)S
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CC1SC(=NC1=O)S
• InChI: InChI=1S/C14H14N2O4S2/c1-2-20-13(19)8-3-5-9(6-4-8)15-11(17)7-10-12(18)16-14(21)22-10/h3-6,10H,2,7H2,1H3,(H,15,17)(H,16,18,21)
• InChIKey: NKNZKOKZNIECCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027870
• PubChem SID: 160999902
• PubChem CID: 25220278

CALCULATED PROPERTIES

• Acid pKa: 5.859854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1808622
• LogD (pH = 7.4): 1.3143594
• Log P: 2.32479
• Molar Refractivity: 87.5688 cm^3
• Polarizability: 33.313026 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false