methyl 5-[(2Z,3Z)-4-benzamido-3-(hydroxyimino)thiolan-2-ylidene]pentanoate

• ChemBase ID: 119381
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 348.11437813
• SMILES: C\1(=N\O)/C(NC(=O)c2ccccc2)CS/C1=C\CCCC(=O)OC
• Canonical SMILES: COC(=O)CCC/C=C/1\SCC(\C1=N\O)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H20N2O4S/c1-23-15(20)10-6-5-9-14-16(19-22)13(11-24-14)18-17(21)12-7-3-2-4-8-12/h2-4,7-9,13,22H,5-6,10-11H2,1H3,(H,18,21)/b14-9-,19-16-
• InChIKey: CLTIGQMRSNRISD-MXOJYHIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2Z,3Z)-4-benzamido-3-(hydroxyimino)thiolan-2-ylidene]pentanoate
• IUPAC Traditional name: methyl 5-[(2Z,3Z)-4-benzamido-3-(hydroxyimino)thiolan-2-ylidene]pentanoate
• Synonyms: (Z)-methyl 5-((Z)-4-benzamido-3-(hydroxyimino)dihydrothiophen-2(3H)-ylidene)pentanoate

Database IDs

• PubChem SID: 162107556
• PubChem CID: 9614911

CALCULATED PROPERTIES

• Acid pKa: 10.273768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3295414
• LogD (pH = 7.4): 2.328971
• Log P: 2.3295488
• Molar Refractivity: 94.7741 cm^3
• Polarizability: 35.898293 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds