(5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 113960
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: N1=C(S/C(=C\c2cc(c(cc2)OC)OC)/C1=O)N
• Canonical SMILES: COc1cc(ccc1OC)/C=C/1\SC(=NC1=O)N
• InChI: InChI=1S/C12H12N2O3S/c1-16-8-4-3-7(5-9(8)17-2)6-10-11(15)14-12(13)18-10/h3-6H,1-2H3,(H2,13,14,15)/b10-6-
• InChIKey: UAAYANCJZUULAF-POHAHGRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
• Synonyms: (5Z)-2-Amino-5-(3,4-dimethoxybenzylidene)-1,3-thiazol-4(5H)-one

Database IDs

• MDL Number: MFCD05885488
• PubChem SID: 162098902
• PubChem CID: 1206249

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.1523391
• LogD (pH = 7.4): 1.1523412
• Log P: 1.1523412
• Molar Refractivity: 71.1266 cm^3
• Polarizability: 26.88838 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1

PROPERTIES

Physical Property

• Partition Coefficient: 2.53074

Product Information

• Purity: 95+%