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

• ChemBase ID: 195136
• Molecular Formular: C18H11NO4S
• Molecular Mass: 337.34924
• Monoisotopic Mass: 337.04087884
• SMILES: c1(c2nc3c(s2)cccc3)c(=O)oc2c(c1)ccc(c2)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H11NO4S/c1-10(20)22-12-7-6-11-8-13(18(21)23-15(11)9-12)17-19-14-4-2-3-5-16(14)24-17/h2-9H,1H3
• InChIKey: GMHZSJKERJATQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251046
• PubChem CID: 708265

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.576479
• LogD (pH = 7.4): 3.5764792
• Log P: 3.5764792
• Molar Refractivity: 87.681 cm^3
• Polarizability: 35.090816 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds