(2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide

C28H31N3O2S — CID 2375425

IUPAC(2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide
SMILESCCCCCCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccc(C)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C28H31N3O2S/c1-3-4-5-6-7-11-18-30-26(32)24(20-29)28-31(23-12-9-8-10-13-23)27(33)25(34-28)19-22-16-14-21(2)15-17-22/h8-10,12-17,19H,3-7,11,18H2,1-2H3,(H,30,32)/b25-19-,28-24-
InChIKeyWVCSEZPCSJKZIZ-JFIVWTSXSA-N
MW473.64 g/mol
LogP4.19
Rot. Bonds10

About (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide

(2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide (PubChem CID 2375425) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide
PubChem CID2375425
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name(2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide
SMILESCCCCCCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccc(C)cc2)c(=O)n1-c1ccccc1
InChIInChI=1S/C28H31N3O2S/c1-3-4-5-6-7-11-18-30-26(32)24(20-29)28-31(23-12-9-8-10-13-23)27(33)25(34-28)19-22-16-14-21(2)15-17-22/h8-10,12-17,19H,3-7,11,18H2,1-2H3,(H,30,32)/b25-19-,28-24-
InChIKeyWVCSEZPCSJKZIZ-JFIVWTSXSA-N
XLogP4.19
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-cyano-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-methylphenyl)acetamide
CID 56969722
(2Z)-N-benzyl-2-cyano-2-[(5E)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]acetamide
CID 2028555
(2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6345999
2-cyano-2-[4-oxo-3-phenyl-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
CID 3968899
2-cyano-2-[5-[(2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(2-phenylethyl)acetamide
CID 4315393
N-(2-chlorophenyl)-2-cyano-2-[5-[(4-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 4209516
(2Z)-2-cyano-2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-[(1R)-1-phenylethyl]acetamide
CID 26568814
2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 3954301
(2Z)-2-cyano-2-[(5Z)-5-[(2,4-dimethylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide
CID 8653067
4-[(Z)-[(2Z)-2-(1-cyano-3,3-dimethyl-2-oxobutylidene)-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 8653023
(2Z)-2-cyano-2-[(5Z)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 2009080
(2Z)-2-cyano-2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-methylacetamide
CID 2009079

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide (CID 2375425) is (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide is CCCCCCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccc(C)cc2)c(=O)n1-c1ccccc1.
What is the InChIKey of (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide?
The InChIKey is WVCSEZPCSJKZIZ-JFIVWTSXSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-3-4-5-6-7-11-18-30-26(32)24(20-29)28-31(23-12-9-8-10-13-23)27(33)25(34-28)19-22-16-14-21(2)15-17-22/h8-10,12-17,19H,3-7,11,18H2,1-2H3,(H,30,32)/b25-19-,28-24-.
What are the key properties of (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide?
(2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide has a molecular weight of 473.64 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide is sourced from PubChem (CID 2375425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).