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

• ChemBase ID: 344136
• Molecular Formular: C12H11N5OS3
• Molecular Mass: 337.44364
• Monoisotopic Mass: 337.012573
• SMILES: s1c(nnc1NC(=O)NCCc1nccs1)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCCc1nccs1
• InChI: InChI=1S/C12H11N5OS3/c18-11(14-4-3-9-13-5-7-20-9)15-12-17-16-10(21-12)8-2-1-6-19-8/h1-2,5-7H,3-4H2,(H2,14,15,17,18)
• InChIKey: YIVAORMHIMUCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1,3-thiazol-2-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-[2-(1,3-thiazol-2-yl)ethyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-[2-(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): 2.055355
• LogD (pH = 7.4): 2.055207
• Log P: 2.055746
• Molar Refractivity: 95.1378 cm^3
• Polarizability: 31.574663 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: 2.13
• LOG S: -3.48
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5