1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}urea

• ChemBase ID: 432849
• Molecular Formular: C16H19N5OS2
• Molecular Mass: 361.48496
• Monoisotopic Mass: 361.10310225
• SMILES: c12c(NC(=O)NCCc3nc(sc3)C(C)C)c(ccc1nsn2)C
• Canonical SMILES: O=C(Nc1c(C)ccc2c1nsn2)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C16H19N5OS2/c1-9(2)15-18-11(8-23-15)6-7-17-16(22)19-13-10(3)4-5-12-14(13)21-24-20-12/h4-5,8-9H,6-7H2,1-3H3,(H2,17,19,22)
• InChIKey: UQKNSXIZNVBVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-3-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}urea
• IUPAC Traditional name: 3-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• Synonyms: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-N'-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.539733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.825289
• LogD (pH = 7.4): 3.8264296
• Log P: 3.8264744
• Molar Refractivity: 97.6583 cm^3
• Polarizability: 37.24659 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: 3.28
• LOG S: -4.64
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5