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

C29H24N4O6S — CID 2374878

About 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

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 (PubChem CID 2374878) has the molecular formula C29H24N4O6S and a molecular weight of 556.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 2374878
• Molecular Formula: C29H24N4O6S
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.14
• IUPAC Name: 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
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2\s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccc(C)cc2)c1C
• InChI: 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/b23-14-,28-22-
• InChIKey: AELKTCXHGPVVRE-MOIMYTASSA-N
• XLogP: 3.62
• TPSA: 148.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2\s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccc(C)cc2)c1C.

What is the InChIKey of 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?

The InChIKey is AELKTCXHGPVVRE-MOIMYTASSA-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/b23-14-,28-22-.

What are the key properties of 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?

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 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-[(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 is sourced from PubChem (CID 2374878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).