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

• ChemBase ID: 191066
• Molecular Formular: C22H13NO5S
• Molecular Mass: 403.40732
• Monoisotopic Mass: 403.05144352
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1)c(c(OC(=O)c1occc1)cc2)C
• Canonical SMILES: O=C(c1ccco1)Oc1ccc2c(c1C)occ(c2=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H13NO5S/c1-12-16(28-22(25)17-6-4-10-26-17)9-8-13-19(24)14(11-27-20(12)13)21-23-15-5-2-3-7-18(15)29-21/h2-11H,1H3
• InChIKey: ZARLUONQFSIWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246976
• PubChem CID: 1329084

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0904427
• LogD (pH = 7.4): 5.0904427
• Log P: 5.0904427
• Molar Refractivity: 105.5231 cm^3
• Polarizability: 41.376255 Å^3
• Polar Surface Area: 78.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds