6-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzothiazol-2-one

• ChemBase ID: 689518
• Molecular Formular: C18H18N2O4S3
• Molecular Mass: 422.54152
• Monoisotopic Mass: 422.04287007
• SMILES: S(=O)(=O)(N1CC(C(=O)c2c(ccs2)C)CCC1)c1cc2sc(=O)[nH]c2cc1
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)S(=O)(=O)c1ccc2c(c1)sc(=O)[nH]2
• InChI: InChI=1S/C18H18N2O4S3/c1-11-6-8-25-17(11)16(21)12-3-2-7-20(10-12)27(23,24)13-4-5-14-15(9-13)26-18(22)19-14/h4-6,8-9,12H,2-3,7,10H2,1H3,(H,19,22)
• InChIKey: FRJTZQOJQBNEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]sulfonyl}-2,3-dihydro-1,3-benzothiazol-2-one
• IUPAC Traditional name: 6-[3-(3-methylthiophene-2-carbonyl)piperidin-1-ylsulfonyl]-3H-1,3-benzothiazol-2-one
• Synonyms: 6-({3-[(3-methyl-2-thienyl)carbonyl]-1-piperidinyl}sulfonyl)-1,3-benzothiazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.902534
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4524558
• LogD (pH = 7.4): 3.4523275
• Log P: 3.4524572
• Molar Refractivity: 108.6349 cm^3
• Polarizability: 41.459877 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -4.72
• Polar Surface Area: 87.31 Å^2
• Rotatable Bonds: 3