(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide

C26H22FN3O4S — CID 18875305

IUPAC(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc(N2C(=O)C(Cc3ccc(F)cc3)S/C2=C(/C#N)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C26H22FN3O4S/c1-2-33-20-11-9-19(10-12-20)30-25(32)23(14-17-5-7-18(27)8-6-17)35-26(30)22(15-28)24(31)29-16-21-4-3-13-34-21/h3-13,23H,2,14,16H2,1H3,(H,29,31)/b26-22-
InChIKeyPURHSASOKJZLBT-ROMGYVFFSA-N
MW491.54 g/mol
LogP4.56
Rot. Bonds8

About (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide

(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide (PubChem CID 18875305) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
PubChem CID18875305
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Name(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
SMILESCCOc1ccc(N2C(=O)C(Cc3ccc(F)cc3)S/C2=C(/C#N)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C26H22FN3O4S/c1-2-33-20-11-9-19(10-12-20)30-25(32)23(14-17-5-7-18(27)8-6-17)35-26(30)22(15-28)24(31)29-16-21-4-3-13-34-21/h3-13,23H,2,14,16H2,1H3,(H,29,31)/b26-22-
InChIKeyPURHSASOKJZLBT-ROMGYVFFSA-N
XLogP4.56
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-cyano-2-[5-[(4-fluorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 3770911
2-cyano-N-(furan-2-ylmethyl)-2-[5-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 3770514
2-cyano-2-[3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 3636433
(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875535
(2Z)-2-cyano-2-[(5S)-3-(4-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 25371432
(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(2-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 18875236
(2Z)-2-[5-[(4-butylphenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
CID 18875235
2-[3-(4-bromophenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
CID 3448357
(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 18875880
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 18875323
(2Z)-2-[5-[(4-butylphenyl)methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(furan-2-ylmethyl)acetamide
CID 18875326
(2Z)-2-cyano-2-[(5S)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
CID 98158075

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide (CID 18875305) is (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is CCOc1ccc(N2C(=O)C(Cc3ccc(F)cc3)S/C2=C(/C#N)C(=O)NCc2ccco2)cc1.
What is the InChIKey of (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is PURHSASOKJZLBT-ROMGYVFFSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-2-33-20-11-9-19(10-12-20)30-25(32)23(14-17-5-7-18(27)8-6-17)35-26(30)22(15-28)24(31)29-16-21-4-3-13-34-21/h3-13,23H,2,14,16H2,1H3,(H,29,31)/b26-22-.
What are the key properties of (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?
(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 491.54 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 18875305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).