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

C21H9Cl2F3N2O5S — CID 18840704

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

(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 18840704) has the molecular formula C21H9Cl2F3N2O5S and a molecular weight of 529.28 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18840704
• Molecular Formula: C21H9Cl2F3N2O5S
• Molecular Weight: 529.28 g/mol
• Exact Mass: 527.96
• IUPAC Name: (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H9Cl2F3N2O5S/c22-15-5-2-10(7-14(15)21(24,25)26)27-19(29)18(34-20(27)30)9-12-3-6-17(33-12)13-4-1-11(28(31)32)8-16(13)23/h1-9H/b18-9+
• InChIKey: DAVRBGYVYOIFDM-GIJQJNRQSA-N
• XLogP: 7.42
• TPSA: 93.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.28
LogP ≤ 5	7.42
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-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione (CID 18840704) is (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is DAVRBGYVYOIFDM-GIJQJNRQSA-N. The full InChI is InChI=1S/C21H9Cl2F3N2O5S/c22-15-5-2-10(7-14(15)21(24,25)26)27-19(29)18(34-20(27)30)9-12-3-6-17(33-12)13-4-1-11(28(31)32)8-16(13)23/h1-9H/b18-9+.

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

(5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 529.28 g/mol, XLogP of 7.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18840704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).