ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C29H24N4O6S — CID 4304311

IUPACethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C#N)=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccc(C)cc2)c1C
InChIInChI=1S/C29H24N4O6S/c1-5-39-29(36)24-17(3)25(31-18(24)4)26(34)22(15-30)28-32(20-10-6-16(2)7-11-20)27(35)23(40-28)14-19-8-12-21(13-9-19)33(37)38/h6-14,31H,5H2,1-4H3
InChIKeyAELKTCXHGPVVRE-UHFFFAOYSA-N
MW556.60 g/mol
LogP3.62
Rot. Bonds7

About ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 4304311) has the molecular formula C29H24N4O6S and a molecular weight of 556.60 g/mol. Its IUPAC name is ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID4304311
Molecular FormulaC29H24N4O6S
Molecular Weight556.60 g/mol
Exact Mass556.14
IUPAC Nameethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C#N)=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccc(C)cc2)c1C
InChIInChI=1S/C29H24N4O6S/c1-5-39-29(36)24-17(3)25(31-18(24)4)26(34)22(15-30)28-32(20-10-6-16(2)7-11-20)27(35)23(40-28)14-19-8-12-21(13-9-19)33(37)38/h6-14,31H,5H2,1-4H3
InChIKeyAELKTCXHGPVVRE-UHFFFAOYSA-N
XLogP3.62
TPSA148.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(2Z)-2-cyano-2-[(5Z)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2374878
3-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
CID 5059858
(2E)-N-benzyl-2-cyano-2-[(5E)-5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 6345999
(2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2374837
2-cyano-N-(3,4-dimethylphenyl)-2-[5-[(4-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
CID 3954301
methyl 4-[(Z)-[(2E)-2-(1-cyano-2-oxo-2-pyrrolidin-1-ylethylidene)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2341095
(2E)-2-cyano-2-[(5Z)-3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 75409737
methyl 4-[[2-(1-cyano-2-oxo-2-phenylethylidene)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 5107677
(2Z)-2-cyano-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-octylacetamide
CID 2375425
8-O-ethyl 6-O-methyl (2E)-5-amino-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
CID 44663110
2-cyano-2-[5-[(3-nitrophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-phenylacetamide
CID 1423936
methyl 4-[(Z)-[(2Z)-3-(4-chlorophenyl)-2-[1-cyano-2-oxo-2-(4-propylphenyl)ethylidene]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2472888

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 4304311) is ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(C#N)=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccc(C)cc2)c1C.
What is the InChIKey of ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is AELKTCXHGPVVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O6S/c1-5-39-29(36)24-17(3)25(31-18(24)4)26(34)22(15-30)28-32(20-10-6-16(2)7-11-20)27(35)23(40-28)14-19-8-12-21(13-9-19)33(37)38/h6-14,31H,5H2,1-4H3.
What are the key properties of ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 556.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-cyano-2-[3-(4-methylphenyl)-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 4304311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).