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

C29H27N3O2S — CID 18875001

IUPAC(2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCc1ccc(N2C(=O)C(Cc3cccc(C)c3)S/C2=C(/C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C29H27N3O2S/c1-3-21-12-14-24(15-13-21)32-28(34)26(17-23-11-7-8-20(2)16-23)35-29(32)25(18-30)27(33)31-19-22-9-5-4-6-10-22/h4-16,26H,3,17,19H2,1-2H3,(H,31,33)/b29-25-
InChIKeyJBFHZCYMAVJWCI-GNVQSUKOSA-N
MW481.62 g/mol
LogP5.30
Rot. Bonds7

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

(2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 18875001) has the molecular formula C29H27N3O2S and a molecular weight of 481.62 g/mol. Its IUPAC name is (2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID18875001
Molecular FormulaC29H27N3O2S
Molecular Weight481.62 g/mol
Exact Mass481.18
IUPAC Name(2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCCc1ccc(N2C(=O)C(Cc3cccc(C)c3)S/C2=C(/C#N)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C29H27N3O2S/c1-3-21-12-14-24(15-13-21)32-28(34)26(17-23-11-7-8-20(2)16-23)35-29(32)25(18-30)27(33)31-19-22-9-5-4-6-10-22/h4-16,26H,3,17,19H2,1-2H3,(H,31,33)/b29-25-
InChIKeyJBFHZCYMAVJWCI-GNVQSUKOSA-N
XLogP5.30
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 18875001) is (2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is CCc1ccc(N2C(=O)C(Cc3cccc(C)c3)S/C2=C(/C#N)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is JBFHZCYMAVJWCI-GNVQSUKOSA-N. The full InChI is InChI=1S/C29H27N3O2S/c1-3-21-12-14-24(15-13-21)32-28(34)26(17-23-11-7-8-20(2)16-23)35-29(32)25(18-30)27(33)31-19-22-9-5-4-6-10-22/h4-16,26H,3,17,19H2,1-2H3,(H,31,33)/b29-25-.
What are the key properties of (2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 481.62 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-benzyl-2-cyano-2-[3-(4-ethylphenyl)-5-[(3-methylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 18875001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).