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

C28H27FN4O6S — CID 126131920

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

(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126131920) has the molecular formula C28H27FN4O6S and a molecular weight of 566.61 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-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-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126131920
• Molecular Formula: C28H27FN4O6S
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.16
• IUPAC Name: (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C28H27FN4O6S/c1-18-15-20(16-26-27(34)31(28(35)40-26)11-14-39-23-6-3-21(29)4-7-23)19(2)32(18)22-5-8-24(25(17-22)33(36)37)30-9-12-38-13-10-30/h3-8,15-17H,9-14H2,1-2H3/b26-16-
• InChIKey: DHDMXONAKNZWIB-QQXSKIMKSA-N
• XLogP: 5.09
• TPSA: 107.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[2-(4-fluorophenoxy)ethyl]-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-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 126131920) is (5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-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-[2-(4-fluorophenoxy)ethyl]-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-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)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-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is DHDMXONAKNZWIB-QQXSKIMKSA-N. The full InChI is InChI=1S/C28H27FN4O6S/c1-18-15-20(16-26-27(34)31(28(35)40-26)11-14-39-23-6-3-21(29)4-7-23)19(2)32(18)22-5-8-24(25(17-22)33(36)37)30-9-12-38-13-10-30/h3-8,15-17H,9-14H2,1-2H3/b26-16-.

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

(5Z)-5-[[2,5-dimethyl-1-(4-morpholin-4-yl-3-nitrophenyl)pyrrol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 566.61 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126131920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).