3-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-oxo-4H-chromen-7-yl propanoate

• ChemBase ID: 190971
• Molecular Formular: C23H21NO4S
• Molecular Mass: 407.48214
• Monoisotopic Mass: 407.11912916
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)c2c(oc1CC)cc(c(c2)CC)OC(=O)CC
• Canonical SMILES: CCC(=O)Oc1cc2oc(CC)c(c(=O)c2cc1CC)c1nc2c(s1)cccc2
• InChI: InChI=1S/C23H21NO4S/c1-4-13-11-14-18(12-17(13)28-20(25)6-3)27-16(5-2)21(22(14)26)23-24-15-9-7-8-10-19(15)29-23/h7-12H,4-6H2,1-3H3
• InChIKey: FSCMEBLHXCTWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-oxo-4H-chromen-7-yl propanoate
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-2,6-diethyl-4-oxochromen-7-yl propanoate

Database IDs

• PubChem SID: 164246881
• PubChem CID: 1584747

CALCULATED PROPERTIES

• Polarizability: 44.127743 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.845721
• LogD (pH = 7.4): 5.8457212
• Log P: 5.8457212
• Molar Refractivity: 112.0327 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds