methyl 4-{[(5Z)-2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]methyl}benzoate

• ChemBase ID: 113959
• Molecular Formular: C12H10N2O3S
• Molecular Mass: 262.2844
• Monoisotopic Mass: 262.04121319
• SMILES: N1=C(S/C(=C\c2ccc(C(=O)OC)cc2)/C1=O)N
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=C/1\SC(=NC1=O)N
• InChI: InChI=1S/C12H10N2O3S/c1-17-11(16)8-4-2-7(3-5-8)6-9-10(15)14-12(13)18-9/h2-6H,1H3,(H2,13,14,15)/b9-6-
• InChIKey: RVPDAFREEZSBDU-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(5Z)-2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(5Z)-2-amino-4-oxo-1,3-thiazol-5-ylidene]methyl}benzoate
• Synonyms: Methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoate

Database IDs

• MDL Number: MFCD05885487
• PubChem SID: 162099301
• PubChem CID: 1379683

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4711595
• LogD (pH = 7.4): 1.4711608
• Log P: 1.4711608
• Molar Refractivity: 70.2255 cm^3
• Polarizability: 26.277754 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.773

Product Information

• Purity: 90+%