methyl 5-[(2E,4S)-4-benzamido-3-oxothiolan-2-ylidene]pentanoate

• ChemBase ID: 180891
• Molecular Formular: C17H19NO4S
• Molecular Mass: 333.40206
• Monoisotopic Mass: 333.10347909
• SMILES: C1(=O)[C@H](NC(=O)c2ccccc2)CS/C/1=C/CCCC(=O)OC
• Canonical SMILES: COC(=O)CCC/C=C\1/SC[C@H](C1=O)NC(=O)c1ccccc1
• InChI: InChI=1S/C17H19NO4S/c1-22-15(19)10-6-5-9-14-16(20)13(11-23-14)18-17(21)12-7-3-2-4-8-12/h2-4,7-9,13H,5-6,10-11H2,1H3,(H,18,21)/b14-9+/t13-/m1/s1
• InChIKey: REWMSZNKXQXWJY-OZYJXZHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(2E,4S)-4-benzamido-3-oxothiolan-2-ylidene]pentanoate
• IUPAC Traditional name: methyl 5-[(2E,4S)-4-benzamido-3-oxothiolan-2-ylidene]pentanoate

Database IDs

• PubChem SID: 164236801
• PubChem CID: 2246696

CALCULATED PROPERTIES

• Acid pKa: 15.0431595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3200688
• LogD (pH = 7.4): 2.320069
• Log P: 2.320069
• Molar Refractivity: 90.9524 cm^3
• Polarizability: 34.547344 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds