({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)amino N-(4-chlorophenyl)carbamate

• ChemBase ID: 86643
• Molecular Formular: C13H8Cl2N4O2S
• Molecular Mass: 355.19922
• Monoisotopic Mass: 353.97450188
• SMILES: n1c2n(ccs2)c(c1Cl)/C=N/OC(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)O/N=C/c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C13H8Cl2N4O2S/c14-8-1-3-9(4-2-8)17-13(20)21-16-7-10-11(15)18-12-19(10)5-6-22-12/h1-7H,(H,17,20)
• InChIKey: JZOHOXZAVYUFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)amino N-(4-chlorophenyl)carbamate
• IUPAC Traditional name: ({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)amino N-(4-chlorophenyl)carbamate
• Synonyms: 6-chloro-5-[({[(4-chloroanilino)carbonyl]oxy}imino)methyl]imidazo[2,1-b][1,3]thiazole

Database IDs

• MDL Number: MFCD00203330
• PubChem SID: 162073759
• PubChem CID: 9583112

CALCULATED PROPERTIES

• Acid pKa: 12.3707485
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2648807
• LogD (pH = 7.4): 4.2648954
• Log P: 4.2649
• Molar Refractivity: 98.7498 cm^3
• Polarizability: 31.871506 Å^3
• Polar Surface Area: 67.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true