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

• ChemBase ID: 122647
• Molecular Formular: C8H11ClN2O3S2
• Molecular Mass: 282.76754
• Monoisotopic Mass: 281.9899619
• SMILES: C\1(=N\C(=O)CCl)/N(C2C(S1)CS(=O)(=O)C2)C
• Canonical SMILES: ClCC(=O)/N=C/1\SC2C(N1C)CS(=O)(=O)C2
• InChI: InChI=1S/C8H11ClN2O3S2/c1-11-5-3-16(13,14)4-6(5)15-8(11)10-7(12)2-9/h5-6H,2-4H2,1H3/b10-8-
• InChIKey: JAKDZJVSEIUEES-NTMALXAHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217000
• PubChem CID: 17571616

CALCULATED PROPERTIES

• Acid pKa: 16.349314
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.76459974
• LogD (pH = 7.4): -0.7645996
• Log P: -0.7645996
• Molar Refractivity: 61.9566 cm^3
• Polarizability: 25.243486 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true