3-(2-amino-1,3-thiazol-4-yl)-7-propoxy-2H-chromen-2-one

• ChemBase ID: 229933
• Molecular Formular: C15H14N2O3S
• Molecular Mass: 302.34826
• Monoisotopic Mass: 302.07251332
• SMILES: c1(c2nc(sc2)N)c(=O)oc2c(c1)ccc(c2)OCCC
• Canonical SMILES: CCCOc1ccc2c(c1)oc(=O)c(c2)c1csc(n1)N
• InChI: InChI=1S/C15H14N2O3S/c1-2-5-19-10-4-3-9-6-11(12-8-21-15(16)17-12)14(18)20-13(9)7-10/h3-4,6-8H,2,5H2,1H3,(H2,16,17)
• InChIKey: VTTGGDYEHGKXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-7-propoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-7-propoxychromen-2-one
• Synonyms: 3-(2-Amino-thiazol-4-yl)-7-propoxy-chromen-2-one

Database IDs

• MDL Number: MFCD03970406
• PubChem SID: 164285843
• PubChem CID: 2404877

CALCULATED PROPERTIES

• Acid pKa: 16.532852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0729845
• LogD (pH = 7.4): 3.0730724
• Log P: 3.0730736
• Molar Refractivity: 80.7466 cm^3
• Polarizability: 30.50363 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.201

Product Information

• Purity: 95%