methyl 2-[(2Z)-3-(3-chloropropyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

• ChemBase ID: 264891
• Molecular Formular: C9H12ClNO3S
• Molecular Mass: 249.71448
• Monoisotopic Mass: 249.02264193
• SMILES: C\1(=C\C(=O)OC)/N(C(=O)CS1)CCCCl
• Canonical SMILES: COC(=O)/C=C/1\SCC(=O)N1CCCCl
• InChI: InChI=1S/C9H12ClNO3S/c1-14-9(13)5-8-11(4-2-3-10)7(12)6-15-8/h5H,2-4,6H2,1H3/b8-5-
• InChIKey: NRNCTEBQWRTURH-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2Z)-3-(3-chloropropyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• IUPAC Traditional name: methyl 2-[(2Z)-3-(3-chloropropyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
• Synonyms: methyl 2-[(2Z)-3-(3-chloropropyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate

Database IDs

• MDL Number: MFCD14705666
• PubChem SID: 164320801
• PubChem CID: 47002316

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0201538
• LogD (pH = 7.4): 1.0201538
• Log P: 1.0201538
• Molar Refractivity: 69.8899 cm^3
• Polarizability: 23.329876 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.802

Product Information

• Purity: 95%