3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(propan-2-yl)-4H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 191088
• Molecular Formular: C25H19NO5S
• Molecular Mass: 445.48706
• Monoisotopic Mass: 445.09839371
• SMILES: c1(c2nc3c(s2)cccc3)c(oc2c(c1=O)ccc(c2C)OC(=O)c1occc1)C(C)C
• Canonical SMILES: O=C(c1ccco1)Oc1ccc2c(c1C)oc(c(c2=O)c1nc2c(s1)cccc2)C(C)C
• InChI: InChI=1S/C25H19NO5S/c1-13(2)22-20(24-26-16-7-4-5-9-19(16)32-24)21(27)15-10-11-17(14(3)23(15)31-22)30-25(28)18-8-6-12-29-18/h4-13H,1-3H3
• InChIKey: BIMHLLVPBGMTHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-8-methyl-4-oxo-2-(propan-2-yl)-4H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-2-isopropyl-8-methyl-4-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164246998
• PubChem CID: 1328372

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.1800103
• LogD (pH = 7.4): 6.180011
• Log P: 6.180011
• Molar Refractivity: 120.3378 cm^3
• Polarizability: 46.891655 Å^3
• Polar Surface Area: 78.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds