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

C29H28N4O6S — CID 126275837

About 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-morpholin-4-ylanilino)-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-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 126275837) has the molecular formula C29H28N4O6S and a molecular weight of 560.63 g/mol. Its IUPAC name is 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-morpholin-4-ylanilino)-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-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
• PubChem CID: 126275837
• Molecular Formula: C29H28N4O6S
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.17
• IUPAC Name: 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-morpholin-4-ylanilino)-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)Nc3ccc(N4CCOCC4)cc3)C2=O)c(C)n1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C29H28N4O6S/c1-18-15-21(19(2)33(18)24-7-3-20(4-8-24)28(36)37)16-25-27(35)32(29(38)40-25)17-26(34)30-22-5-9-23(10-6-22)31-11-13-39-14-12-31/h3-10,15-16H,11-14,17H2,1-2H3,(H,30,34)(H,36,37)/b25-16+
• InChIKey: LITMYAXRICLEHC-PCLIKHOPSA-N
• XLogP: 4.30
• TPSA: 121.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-morpholin-4-ylanilino)-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-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 126275837) is 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-morpholin-4-ylanilino)-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-morpholin-4-ylanilino)-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-morpholin-4-ylanilino)-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)Nc3ccc(N4CCOCC4)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-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid?

The InChIKey is LITMYAXRICLEHC-PCLIKHOPSA-N. The full InChI is InChI=1S/C29H28N4O6S/c1-18-15-21(19(2)33(18)24-7-3-20(4-8-24)28(36)37)16-25-27(35)32(29(38)40-25)17-26(34)30-22-5-9-23(10-6-22)31-11-13-39-14-12-31/h3-10,15-16H,11-14,17H2,1-2H3,(H,30,34)(H,36,37)/b25-16+.

What are the key properties of 4-[2,5-dimethyl-3-[(E)-[3-[2-(4-morpholin-4-ylanilino)-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-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 560.63 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 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-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 126275837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).