(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C21H11Cl3N2O5S — CID 124666747

About (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124666747) has the molecular formula C21H11Cl3N2O5S and a molecular weight of 509.75 g/mol. Its IUPAC name is (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124666747
• Molecular Formula: C21H11Cl3N2O5S
• Molecular Weight: 509.75 g/mol
• Exact Mass: 507.95
• IUPAC Name: (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H11Cl3N2O5S/c22-14-4-1-11(7-16(14)24)10-25-20(27)19(32-21(25)28)9-13-3-6-18(31-13)12-2-5-15(23)17(8-12)26(29)30/h1-9H,10H2/b19-9+
• InChIKey: WXQUBVBVDHMWIE-DJKKODMXSA-N
• XLogP: 7.05
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.75
LogP ≤ 5	7.05
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 (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124666747) is (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C(=O)N1Cc1ccc(Cl)c(Cl)c1.

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

The InChIKey is WXQUBVBVDHMWIE-DJKKODMXSA-N. The full InChI is InChI=1S/C21H11Cl3N2O5S/c22-14-4-1-11(7-16(14)24)10-25-20(27)19(32-21(25)28)9-13-3-6-18(31-13)12-2-5-15(23)17(8-12)26(29)30/h1-9H,10H2/b19-9+.

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

(5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 509.75 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-[(3,4-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124666747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).