3,4-dimethyl-7-{[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]methoxy}-2H-chromen-2-one

• ChemBase ID: 125973
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: O=c1oc2cc(OCc3nnc(s3)C(C)C)ccc2c(c1C)C
• Canonical SMILES: CC(c1nnc(s1)COc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C17H18N2O3S/c1-9(2)16-19-18-15(23-16)8-21-12-5-6-13-10(3)11(4)17(20)22-14(13)7-12/h5-7,9H,8H2,1-4H3
• InChIKey: HQTNJPCZUQAYAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-7-{[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]methoxy}-2H-chromen-2-one
• IUPAC Traditional name: atibeprone
• Synonyms: Atibeprone

Database IDs

• CAS Number: 153420-96-3
• PubChem SID: 162220316
• PubChem CID: 179342
• CHEMBL: 19004
• Chemspider ID: 156109
• Unique Ingredient Identifier: PZV3P03F1U
• Wikipedia Title: Atibeprone

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2599049
• LogD (pH = 7.4): 3.259906
• Log P: 3.259906
• Molar Refractivity: 89.5638 cm^3
• Polarizability: 33.876347 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true