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

C22H21ClN2O6S — CID 4099144

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

5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 4099144) has the molecular formula C22H21ClN2O6S and a molecular weight of 476.94 g/mol. Its IUPAC name is 5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 4099144
• Molecular Formula: C22H21ClN2O6S
• Molecular Weight: 476.94 g/mol
• Exact Mass: 476.08
• IUPAC Name: 5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(C=C2SC(=O)N(CC(C)C)C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C22H21ClN2O6S/c1-13(2)11-24-21(26)19(32-22(24)27)10-15-8-17(23)20(18(9-15)30-3)31-12-14-4-6-16(7-5-14)25(28)29/h4-10,13H,11-12H2,1-3H3
• InChIKey: WNFVCJLLRODVKU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 98.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.94
LogP ≤ 5	5.53
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 5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (CID 4099144) is 5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is COc1cc(C=C2SC(=O)N(CC(C)C)C2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1.

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

The InChIKey is WNFVCJLLRODVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O6S/c1-13(2)11-24-21(26)19(32-22(24)27)10-15-8-17(23)20(18(9-15)30-3)31-12-14-4-6-16(7-5-14)25(28)29/h4-10,13H,11-12H2,1-3H3.

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

5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 476.94 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4099144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).