1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 633702
• Molecular Formular: C13H12ClN5OS3
• Molecular Mass: 385.91528
• Monoisotopic Mass: 384.98925071
• SMILES: s1c(nnc1NC(=O)NCCc1sc(c(n1)C)Cl)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C13H12ClN5OS3/c1-7-10(14)22-9(16-7)4-5-15-12(20)17-13-19-18-11(23-13)8-3-2-6-21-8/h2-3,6H,4-5H2,1H3,(H2,15,17,19,20)
• InChIKey: YQRWFPYREOMSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[2-(5-chloro-4-methyl-1,3-thiazol-2-yl)ethyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.287466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9571233
• LogD (pH = 7.4): 2.9566224
• Log P: 2.957157
• Molar Refractivity: 103.694 cm^3
• Polarizability: 35.329845 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.39
• LOG S: -4.91
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5