(2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide

C29H27N3O3S — CID 18875738

IUPAC(2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
SMILESCCc1ccc(CC2S/C(=C(/C#N)C(=O)Nc3cccc(C)c3)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C29H27N3O3S/c1-4-20-8-10-21(11-9-20)17-26-28(34)32(23-12-14-24(35-3)15-13-23)29(36-26)25(18-30)27(33)31-22-7-5-6-19(2)16-22/h5-16,26H,4,17H2,1-3H3,(H,31,33)/b29-25-
InChIKeyIXKWYLDNPNEUTI-GNVQSUKOSA-N
MW497.62 g/mol
LogP5.63
Rot. Bonds7

About (2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide

(2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide (PubChem CID 18875738) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
PubChem CID18875738
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Name(2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
SMILESCCc1ccc(CC2S/C(=C(/C#N)C(=O)Nc3cccc(C)c3)N(c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C29H27N3O3S/c1-4-20-8-10-21(11-9-20)17-26-28(34)32(23-12-14-24(35-3)15-13-23)29(36-26)25(18-30)27(33)31-22-7-5-6-19(2)16-22/h5-16,26H,4,17H2,1-3H3,(H,31,33)/b29-25-
InChIKeyIXKWYLDNPNEUTI-GNVQSUKOSA-N
XLogP5.63
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-cyano-2-[3-(4-ethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
CID 18875692
(2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
CID 18875742
(2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methylphenyl)acetamide
CID 18875744
(2Z)-2-cyano-2-[3-(3,4-dimethylphenyl)-5-[(4-ethylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
CID 18875784
(2Z)-2-cyano-2-[3-(4-ethoxyphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
CID 18875759
(2Z)-2-(5-benzyl-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene)-2-cyano-N-(4-methoxyphenyl)acetamide
CID 6288758
ethyl 4-[[(2Z,5R)-2-[1-cyano-2-(4-methoxyanilino)-2-oxoethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-5-yl]methyl]benzoate
CID 98148520
(2E)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 6914825
(2Z)-2-cyano-2-[3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 18875505
(2Z)-N-(4-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 40995178
(2E)-N-(3-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 2130689
(2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 18875001

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide (CID 18875738) is (2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide is CCc1ccc(CC2S/C(=C(/C#N)C(=O)Nc3cccc(C)c3)N(c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of (2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide?
The InChIKey is IXKWYLDNPNEUTI-GNVQSUKOSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-4-20-8-10-21(11-9-20)17-26-28(34)32(23-12-14-24(35-3)15-13-23)29(36-26)25(18-30)27(33)31-22-7-5-6-19(2)16-22/h5-16,26H,4,17H2,1-3H3,(H,31,33)/b29-25-.
What are the key properties of (2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide?
(2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide has a molecular weight of 497.62 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[5-[(4-ethylphenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 18875738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).