N-[(5R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide

• ChemBase ID: 4821
• Molecular Formular: C14H10Cl2N2O3S4
• Molecular Mass: 453.4068
• Monoisotopic Mass: 451.89513155
• SMILES: S(=O)(=O)(NN1C(=S)S[C@H](Cc2ccc(c(c2)Cl)Cl)C1=O)c1sccc1
• Canonical SMILES: S=C1S[C@@H](C(=O)N1NS(=O)(=O)c1cccs1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H10Cl2N2O3S4/c15-9-4-3-8(6-10(9)16)7-11-13(19)18(14(22)24-11)17-25(20,21)12-2-1-5-23-12/h1-6,11,17H,7H2/t11-/m1/s1
• InChIKey: GAOOBYJHWAKZKU-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide
• IUPAC Traditional name: N-[(5R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide
• Synonyms: 5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE

Database IDs

• PubChem SID: 99443640; 160968253
• PubChem CID: 46937057

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8726578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.911036
• LogD (pH = 7.4): 5.9197836
• Log P: 5.011839
• Molar Refractivity: 105.1346 cm^3
• Polarizability: 42.17695 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.17
• LOG S: -5.59
• Solubility (Water): 1.18e-03 g/l

DETAILS

DrugBank - DB07169

Drug information: experimental