(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione

C25H19ClN2O6S — CID 126057788

About (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126057788) has the molecular formula C25H19ClN2O6S and a molecular weight of 510.96 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126057788
• Molecular Formula: C25H19ClN2O6S
• Molecular Weight: 510.96 g/mol
• Exact Mass: 510.07
• IUPAC Name: (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)N1CCOc1ccccc1
• InChI: InChI=1S/C25H19ClN2O6S/c26-21-14-18(8-11-22(21)34-16-17-6-9-19(10-7-17)28(31)32)15-23-24(29)27(25(30)35-23)12-13-33-20-4-2-1-3-5-20/h1-11,14-15H,12-13,16H2/b23-15-
• InChIKey: LJPUFXPBOVUCGE-HAHDFKILSA-N
• XLogP: 5.94
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.96
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione (CID 126057788) is (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C(=O)N1CCOc1ccccc1.

What is the InChIKey of (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is LJPUFXPBOVUCGE-HAHDFKILSA-N. The full InChI is InChI=1S/C25H19ClN2O6S/c26-21-14-18(8-11-22(21)34-16-17-6-9-19(10-7-17)28(31)32)15-23-24(29)27(25(30)35-23)12-13-33-20-4-2-1-3-5-20/h1-11,14-15H,12-13,16H2/b23-15-.

What are the key properties of (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 510.96 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126057788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).