3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methyl-6-propyl-4H-chromen-4-one

• ChemBase ID: 190677
• Molecular Formular: C27H31N3O4S
• Molecular Mass: 493.61774
• Monoisotopic Mass: 493.20352749
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(c(c(c(c2)CCC)O)CN2CCN(CC2)CCO)oc1C
• Canonical SMILES: OCCN1CCN(CC1)Cc1c(O)c(CCC)cc2c1oc(C)c(c2=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C27H31N3O4S/c1-3-6-18-15-19-25(33)23(27-28-21-7-4-5-8-22(21)35-27)17(2)34-26(19)20(24(18)32)16-30-11-9-29(10-12-30)13-14-31/h4-5,7-8,15,31-32H,3,6,9-14,16H2,1-2H3
• InChIKey: VZGWRKGTIAWJAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methyl-6-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methyl-6-propylchromen-4-one

Database IDs

• PubChem SID: 164246587
• PubChem CID: 1427227

CALCULATED PROPERTIES

• Acid pKa: 7.4265995
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.7195213
• LogD (pH = 7.4): 2.8592587
• Log P: 2.9761367
• Molar Refractivity: 139.2164 cm^3
• Polarizability: 54.29616 Å^3
• Polar Surface Area: 86.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds