2-chloro-N-[(2Z)-5,5-dioxo-3-phenyl-hexahydro-1,5λ6,3-[1λ6]thieno[3,4-d][1,3]thiazol-2-ylidene]acetamide

• ChemBase ID: 122613
• Molecular Formular: C13H13ClN2O3S2
• Molecular Mass: 344.83692
• Monoisotopic Mass: 344.00561197
• SMILES: C\1(=N\C(=O)CCl)/N(C2C(S1)CS(=O)(=O)C2)c1ccccc1
• Canonical SMILES: ClCC(=O)/N=C/1\SC2C(N1c1ccccc1)CS(=O)(=O)C2
• InChI: InChI=1S/C13H13ClN2O3S2/c14-6-12(17)15-13-16(9-4-2-1-3-5-9)10-7-21(18,19)8-11(10)20-13/h1-5,10-11H,6-8H2/b15-13-
• InChIKey: ZKYCMLQDQOHVIC-SQFISAMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2Z)-5,5-dioxo-3-phenyl-hexahydro-1,5λ^6,3-[1λ^6]thieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
• IUPAC Traditional name: 2-chloro-N-[(2Z)-5,5-dioxo-3-phenyl-tetrahydro-1,5λ^6,3-[1λ^6]thieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
• Synonyms: (Z)-2-chloro-N-(5,5-dioxido-3-phenyltetrahydrothieno[3,4-d]thiazol-2(3H)-ylidene)acetamide

Database IDs

• PubChem SID: 162216966
• PubChem CID: 17571595

CALCULATED PROPERTIES

• Acid pKa: 16.679327
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0508255
• LogD (pH = 7.4): 1.0508255
• Log P: 1.0508255
• Molar Refractivity: 82.4551 cm^3
• Polarizability: 32.8866 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true