3-(2-amino-5-methyl-1,3-thiazol-4-yl)-2H-chromen-2-one

• ChemBase ID: 31215
• Molecular Formular: C13H10N2O2S
• Molecular Mass: 258.2957
• Monoisotopic Mass: 258.04629857
• SMILES: c1(c2nc(sc2C)N)c(=O)oc2c(c1)cccc2
• Canonical SMILES: Nc1sc(c(n1)c1cc2ccccc2oc1=O)C
• InChI: InChI=1S/C13H10N2O2S/c1-7-11(15-13(14)18-7)9-6-8-4-2-3-5-10(8)17-12(9)16/h2-6H,1H3,(H2,14,15)
• InChIKey: HHFRNYRXZPSKKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-5-methyl-1,3-thiazol-4-yl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(2-amino-5-methyl-1,3-thiazol-4-yl)chromen-2-one
• Synonyms: 3-(2-Amino-5-methyl-thiazol-4-yl)-chromen-2-one

Database IDs

• MDL Number: MFCD05023975
• PubChem SID: 160994522
• PubChem CID: 3441081

CALCULATED PROPERTIES

• Acid pKa: 17.52716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9969394
• LogD (pH = 7.4): 2.997271
• Log P: 2.9972754
• Molar Refractivity: 70.0671 cm^3
• Polarizability: 26.053291 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false