5-(2-amino-1,3-thiazol-4-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 279636
• Molecular Formular: C12H10N2O3S
• Molecular Mass: 262.2844
• Monoisotopic Mass: 262.04121319
• SMILES: c1(nc(sc1)N)c1cc2c(cc1OC)OCC2=O
• Canonical SMILES: COc1cc2OCC(=O)c2cc1c1csc(n1)N
• InChI: InChI=1S/C12H10N2O3S/c1-16-10-3-11-7(9(15)4-17-11)2-6(10)8-5-18-12(13)14-8/h2-3,5H,4H2,1H3,(H2,13,14)
• InChIKey: GIIPNQSHKLFZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-amino-1,3-thiazol-4-yl)-6-methoxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 5-(2-amino-1,3-thiazol-4-yl)-6-methoxy-2H-1-benzofuran-3-one
• Synonyms: 5-(2-amino-1,3-thiazol-4-yl)-6-methoxy-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD08444660
• PubChem SID: 164335546
• PubChem CID: 16228124

CALCULATED PROPERTIES

• Acid pKa: 8.221204
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4506814
• LogD (pH = 7.4): 1.402943
• Log P: 1.4640723
• Molar Refractivity: 66.9744 cm^3
• Polarizability: 26.406437 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.075

Product Information

• Purity: 95%