4-methyl-N-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]benzene-1-sulfonamide

• ChemBase ID: 6093
• Molecular Formular: C16H14N2O4S2
• Molecular Mass: 362.42336
• Monoisotopic Mass: 362.03949894
• SMILES: c1cc(oc1C)/C=C/1\SC(=NC1=O)NS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NC1=NC(=O)/C(=C/c2ccc(o2)C)/S1
• InChI: InChI=1S/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/b14-9-
• InChIKey: MXAPQGDBWFYKKX-ZROIWOOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-methyl-N-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzenesulfonamide
• Synonyms: 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE

Database IDs

• PubChem SID: 99444952; 160969518
• PubChem CID: 7297549

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.977489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7819068
• LogD (pH = 7.4): 2.7809033
• Log P: 2.7819197
• Molar Refractivity: 93.9758 cm^3
• Polarizability: 36.01396 Å^3
• Polar Surface Area: 88.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.31
• LOG S: -3.92
• Solubility (Water): 4.35e-02 g/l

DETAILS

DrugBank - DB08481

Drug information: experimental