(5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H13ClN2O6S — CID 126363589

About (5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126363589) has the molecular formula C21H13ClN2O6S and a molecular weight of 456.86 g/mol. Its IUPAC name is (5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126363589
• Molecular Formula: C21H13ClN2O6S
• Molecular Weight: 456.86 g/mol
• Exact Mass: 456.02
• IUPAC Name: (5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(-c2ccc(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C21H13ClN2O6S/c1-29-14-5-7-16(17(10-14)24(27)28)18-8-6-15(30-18)11-19-20(25)23(21(26)31-19)13-4-2-3-12(22)9-13/h2-11H,1H3/b19-11-
• InChIKey: UKXRPWVLRCHUGN-ODLFYWEKSA-N
• XLogP: 5.76
• TPSA: 102.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.86
LogP ≤ 5	5.76
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)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126363589) is (5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(-c2ccc(/C=C3\SC(=O)N(c4cccc(Cl)c4)C3=O)o2)c([N+](=O)[O-])c1.

What is the InChIKey of (5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is UKXRPWVLRCHUGN-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H13ClN2O6S/c1-29-14-5-7-16(17(10-14)24(27)28)18-8-6-15(30-18)11-19-20(25)23(21(26)31-19)13-4-2-3-12(22)9-13/h2-11H,1H3/b19-11-.

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

(5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 456.86 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126363589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).