2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

C28H19N5O5S — CID 4709877

About 2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 4709877) has the molecular formula C28H19N5O5S and a molecular weight of 537.56 g/mol. Its IUPAC name is 2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 4709877
• Molecular Formula: C28H19N5O5S
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.11
• IUPAC Name: 2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: N#CC(C(=O)NCc1ccco1)=c1sc(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C28H19N5O5S/c29-17-24(26(34)30-18-23-9-5-15-38-23)28-32(20-6-2-1-3-7-20)27(35)25(39-28)16-22-8-4-14-31(22)19-10-12-21(13-11-19)33(36)37/h1-16H,18H2,(H,30,34)
• InChIKey: PEBDBCUYXPAPBE-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 136.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	3.01
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 2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of 2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (CID 4709877) is 2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

What is the SMILES notation for 2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

The canonical SMILES for 2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is N#CC(C(=O)NCc1ccco1)=c1sc(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1.

What is the InChIKey of 2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

The InChIKey is PEBDBCUYXPAPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O5S/c29-17-24(26(34)30-18-23-9-5-15-38-23)28-32(20-6-2-1-3-7-20)27(35)25(39-28)16-22-8-4-14-31(22)19-10-12-21(13-11-19)33(36)37/h1-16H,18H2,(H,30,34).

What are the key properties of 2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 537.56 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(furan-2-ylmethyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 4709877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).