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

• ChemBase ID: 36632
• Molecular Formular: C16H18N2O4S2
• Molecular Mass: 366.45512
• Monoisotopic Mass: 366.07079907
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(C(=O)OCCCC)cc1)S
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)NC(=O)CC1SC(=NC1=O)S
• InChI: InChI=1S/C16H18N2O4S2/c1-2-3-8-22-15(21)10-4-6-11(7-5-10)17-13(19)9-12-14(20)18-16(23)24-12/h4-7,12H,2-3,8-9H2,1H3,(H,17,19)(H,18,20,23)
• InChIKey: IFGMHXUEEBMOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027908
• PubChem SID: 160999939
• PubChem CID: 25220316

CALCULATED PROPERTIES

• Acid pKa: 5.8598447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1479506
• LogD (pH = 7.4): 2.2814481
• Log P: 3.291881
• Molar Refractivity: 96.6938 cm^3
• Polarizability: 36.976826 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false