N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 36631
• Molecular Formular: C18H13N3O3S2
• Molecular Mass: 383.44412
• Monoisotopic Mass: 383.03983329
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(c2nc3c(o2)cccc3)cc1)S
• Canonical SMILES: O=C(CC1SC(=NC1=O)S)Nc1ccc(cc1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H13N3O3S2/c22-15(9-14-16(23)21-18(25)26-14)19-11-7-5-10(6-8-11)17-20-12-3-1-2-4-13(12)24-17/h1-8,14H,9H2,(H,19,22)(H,21,23,25)
• InChIKey: BVCKGFUROSTLMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamide
• Synonyms: N-[4-(1,3-Benzoxazol-2-yl)phenyl]-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD12027907
• PubChem SID: 160999938
• PubChem CID: 25220315

CALCULATED PROPERTIES

• Acid pKa: 5.955117
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2161617
• LogD (pH = 7.4): 2.3518696
• Log P: 3.335895
• Molar Refractivity: 112.5616 cm^3
• Polarizability: 40.758007 Å^3
• Polar Surface Area: 84.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false