1-(1,3-benzothiazol-6-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase ID: 400629
• Molecular Formular: C14H18N4O3S2
• Molecular Mass: 354.44772
• Monoisotopic Mass: 354.08203246
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1cc2scnc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)scn2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H18N4O3S2/c19-14(15-5-8-23(20,21)18-6-1-2-7-18)17-11-3-4-12-13(9-11)22-10-16-12/h3-4,9-10H,1-2,5-8H2,(H2,15,17,19)
• InChIKey: OTVFVGMGYKAPJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-6-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC Traditional name: 1-(1,3-benzothiazol-6-yl)-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• Synonyms: N-1,3-benzothiazol-6-yl-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5397108
• LogD (pH = 7.4): 0.5398742
• Log P: 0.539877
• Molar Refractivity: 89.1212 cm^3
• Polarizability: 35.48026 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -2.86
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4