(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

C26H24N4O5S — CID 126139963

About (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (PubChem CID 126139963) has the molecular formula C26H24N4O5S and a molecular weight of 504.57 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126139963
• Molecular Formula: C26H24N4O5S
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.15
• IUPAC Name: (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H24N4O5S/c1-17-14-19(15-24-25(31)29(26(32)36-24)20-6-4-3-5-7-20)18(2)28(17)21-8-9-22(23(16-21)30(33)34)27-10-12-35-13-11-27/h3-9,14-16H,10-13H2,1-2H3/b24-15-
• InChIKey: MYGOVRNQPWMOPW-IWIPYMOSSA-N
• XLogP: 5.08
• TPSA: 97.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione (CID 126139963) is (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.

What is the InChIKey of (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

The InChIKey is MYGOVRNQPWMOPW-IWIPYMOSSA-N. The full InChI is InChI=1S/C26H24N4O5S/c1-17-14-19(15-24-25(31)29(26(32)36-24)20-6-4-3-5-7-20)18(2)28(17)21-8-9-22(23(16-21)30(33)34)27-10-12-35-13-11-27/h3-9,14-16H,10-13H2,1-2H3/b24-15-.

What are the key properties of (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione has a molecular weight of 504.57 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126139963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).