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

C21H13ClN2O5S — CID 1362551

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

(5Z)-3-(3-chlorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1362551) has the molecular formula C21H13ClN2O5S and a molecular weight of 440.86 g/mol. Its IUPAC name is (5Z)-3-(3-chlorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(3-chlorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 1362551
• Molecular Formula: C21H13ClN2O5S
• Molecular Weight: 440.86 g/mol
• Exact Mass: 440.02
• IUPAC Name: (5Z)-3-(3-chlorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)o1
• InChI: InChI=1S/C21H13ClN2O5S/c1-12-9-15(24(27)28)5-7-17(12)18-8-6-16(29-18)11-19-20(25)23(21(26)30-19)14-4-2-3-13(22)10-14/h2-11H,1H3/b19-11-
• InChIKey: KCAGXMHMHJGZFD-ODLFYWEKSA-N
• XLogP: 6.06
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.86
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(3-chlorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 1362551) is (5Z)-3-(3-chlorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-(3-chlorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)o1.

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

The InChIKey is KCAGXMHMHJGZFD-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H13ClN2O5S/c1-12-9-15(24(27)28)5-7-17(12)18-8-6-16(29-18)11-19-20(25)23(21(26)30-19)14-4-2-3-13(22)10-14/h2-11H,1H3/b19-11-.

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

(5Z)-3-(3-chlorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 440.86 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3-chlorophenyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1362551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).