3-(1,3-benzothiazol-2-yl)-2-oxo-2H-chromen-7-yl benzoate

• ChemBase ID: 192695
• Molecular Formular: C23H13NO4S
• Molecular Mass: 399.41862
• Monoisotopic Mass: 399.0565289
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)oc2c(c1)ccc(c2)OC(=O)c1ccccc1
• Canonical SMILES: O=c1oc2cc(ccc2cc1c1nc2c(s1)cccc2)OC(=O)c1ccccc1
• InChI: InChI=1S/C23H13NO4S/c25-22(14-6-2-1-3-7-14)27-16-11-10-15-12-17(23(26)28-19(15)13-16)21-24-18-8-4-5-9-20(18)29-21/h1-13H
• InChIKey: KHSORWOFDJUUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-2-oxo-2H-chromen-7-yl benzoate
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl benzoate

Database IDs

• PubChem SID: 164248605
• PubChem CID: 1553101

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6306534
• LogD (pH = 7.4): 5.630654
• Log P: 5.630654
• Molar Refractivity: 108.3515 cm^3
• Polarizability: 42.81008 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds