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

• ChemBase ID: 11071
• Molecular Formular: C12H8N2O2S
• Molecular Mass: 244.26912
• Monoisotopic Mass: 244.03064851
• SMILES: c1(c2nc(sc2)N)c(=O)oc2c(c1)cccc2
• Canonical SMILES: Nc1scc(n1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C12H8N2O2S/c13-12-14-9(6-17-12)8-5-7-3-1-2-4-10(7)16-11(8)15/h1-6H,(H2,13,14)
• InChIKey: ABPCYGDHBSSVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00481614
• PubChem SID: 160974378
• PubChem CID: 618431

CALCULATED PROPERTIES

• Acid pKa: 16.53285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3513253
• LogD (pH = 7.4): 2.3514135
• Log P: 2.3514147
• Molar Refractivity: 65.0108 cm^3
• Polarizability: 24.296923 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