2-N-(3-chlorophenyl)-5-(4-fluorobenzoyl)-1,3-thiazole-2,4-diamine

• ChemBase ID: 5133
• Molecular Formular: C16H11ClFN3OS
• Molecular Mass: 347.7944432
• Monoisotopic Mass: 347.02953889
• SMILES: c1c(Cl)cccc1Nc1sc(c(n1)N)C(=O)c1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)c1sc(nc1N)Nc1cccc(c1)Cl
• InChI: InChI=1S/C16H11ClFN3OS/c17-10-2-1-3-12(8-10)20-16-21-15(19)14(23-16)13(22)9-4-6-11(18)7-5-9/h1-8H,19H2,(H,20,21)
• InChIKey: WWGPTHOMFHDEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N-(3-chlorophenyl)-5-(4-fluorobenzoyl)-1,3-thiazole-2,4-diamine
• IUPAC Traditional name: 2-N-(3-chlorophenyl)-5-(4-fluorobenzoyl)-1,3-thiazole-2,4-diamine
• Synonyms: {[4-AMINO-2-(3-CHLOROANILINO)-1,3-THIAZOL-5-YL](4-FLUOROPHENYL)METHANONE

Database IDs

• PubChem SID: 160968563; 99443960
• PubChem CID: 914283; 10062702

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.121376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.510174
• LogD (pH = 7.4): 5.5102754
• Log P: 5.510285
• Molar Refractivity: 89.6206 cm^3
• Polarizability: 33.214577 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 1.87
• LOG S: -5.76
• Solubility (Water): 6.74e-04 g/l

DETAILS

DrugBank - DB07489

Drug information: experimental