2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole

• ChemBase ID: 602980
• Molecular Formular: C19H21N3OS2
• Molecular Mass: 371.51954
• Monoisotopic Mass: 371.11260431
• SMILES: c1(C(=O)N2C(c3nc4c(s3)cccc4)CCC2)sc(nc1C)C(C)C
• Canonical SMILES: Cc1nc(sc1C(=O)N1CCCC1c1nc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C19H21N3OS2/c1-11(2)17-20-12(3)16(25-17)19(23)22-10-6-8-14(22)18-21-13-7-4-5-9-15(13)24-18/h4-5,7,9,11,14H,6,8,10H2,1-3H3
• InChIKey: YFNQPRYDXZZJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-2-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-1,3-benzothiazole
• Synonyms: 2-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-pyrrolidinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.34
• Polar Surface Area: 46.09 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1159496
• LogD (pH = 7.4): 4.1160455
• Log P: 4.116047
• Molar Refractivity: 100.4525 cm^3
• Polarizability: 39.681767 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3