2-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 786634
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: n1(c(=O)c2c(s1)cccc2)Cc1n(C2CC2)ccn1
• Canonical SMILES: O=c1n(sc2c1cccc2)Cc1nccn1C1CC1
• InChI: InChI=1S/C14H13N3OS/c18-14-11-3-1-2-4-12(11)19-17(14)9-13-15-7-8-16(13)10-5-6-10/h1-4,7-8,10H,5-6,9H2
• InChIKey: PUEQWPSISFXXGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-[(1-cyclopropylimidazol-2-yl)methyl]-1,2-benzothiazol-3-one
• Synonyms: 2-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0058492
• LogD (pH = 7.4): 1.8240333
• Log P: 1.9500184
• Molar Refractivity: 73.4075 cm^3
• Polarizability: 28.438145 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.7
• LOG S: -2.63
• Polar Surface Area: 39.82 Å^2
• Rotatable Bonds: 3