(5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C21H18Cl3NO4S — CID 126075735

About (5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126075735) has the molecular formula C21H18Cl3NO4S and a molecular weight of 486.80 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126075735
• Molecular Formula: C21H18Cl3NO4S
• Molecular Weight: 486.80 g/mol
• Exact Mass: 485.00
• IUPAC Name: (5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H18Cl3NO4S/c1-3-25-20(26)18(30-21(25)27)10-13-8-16(24)19(17(9-13)28-4-2)29-11-12-5-6-14(22)15(23)7-12/h5-10H,3-4,11H2,1-2H3/b18-10+
• InChIKey: IPFLPXYZJWPJIA-VCHYOVAHSA-N
• XLogP: 6.68
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.80
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126075735) is (5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCOc1cc(/C=C2/SC(=O)N(CC)C2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?

The InChIKey is IPFLPXYZJWPJIA-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H18Cl3NO4S/c1-3-25-20(26)18(30-21(25)27)10-13-8-16(24)19(17(9-13)28-4-2)29-11-12-5-6-14(22)15(23)7-12/h5-10H,3-4,11H2,1-2H3/b18-10+.

What are the key properties of (5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 486.80 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126075735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).