4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

C25H19N3O7S — CID 18773428

About 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 18773428) has the molecular formula C25H19N3O7S and a molecular weight of 505.51 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
• PubChem CID: 18773428
• Molecular Formula: C25H19N3O7S
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.09
• IUPAC Name: 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
• SMILES: Cc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H19N3O7S/c1-14-11-18(15(2)27(14)19-7-5-17(6-8-19)24(31)32)12-22-23(30)26(25(33)36-22)13-21(29)16-3-9-20(10-4-16)28(34)35/h3-12H,13H2,1-2H3,(H,31,32)/b22-12+
• InChIKey: PSGALFLLXWMMIS-WSDLNYQXSA-N
• XLogP: 4.62
• TPSA: 139.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The IUPAC name of 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 18773428) is 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid.

What is the SMILES notation for 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The canonical SMILES for 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is Cc1cc(/C=C2/SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The InChIKey is PSGALFLLXWMMIS-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H19N3O7S/c1-14-11-18(15(2)27(14)19-7-5-17(6-8-19)24(31)32)12-22-23(30)26(25(33)36-22)13-21(29)16-3-9-20(10-4-16)28(34)35/h3-12H,13H2,1-2H3,(H,31,32)/b22-12+.

What are the key properties of 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 505.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-nitrophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 18773428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).