(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione

C18H10ClF3N2O4S — CID 18840756

About (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18840756) has the molecular formula C18H10ClF3N2O4S and a molecular weight of 442.80 g/mol. Its IUPAC name is (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18840756
• Molecular Formula: C18H10ClF3N2O4S
• Molecular Weight: 442.80 g/mol
• Exact Mass: 442.00
• IUPAC Name: (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione
• SMILES: C/C(=C1/SC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C18H10ClF3N2O4S/c1-9(10-2-4-11(5-3-10)24(27)28)15-16(25)23(17(26)29-15)12-6-7-14(19)13(8-12)18(20,21)22/h2-8H,1H3/b15-9-
• InChIKey: CSEPXEHIWLHUNA-DHDCSXOGSA-N
• XLogP: 5.90
• TPSA: 80.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.80
LogP ≤ 5	5.90
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': '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-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione (CID 18840756) is (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione is C/C(=C1/SC(=O)N(c2ccc(Cl)c(C(F)(F)F)c2)C1=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is CSEPXEHIWLHUNA-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H10ClF3N2O4S/c1-9(10-2-4-11(5-3-10)24(27)28)15-16(25)23(17(26)29-15)12-6-7-14(19)13(8-12)18(20,21)22/h2-8H,1H3/b15-9-.

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

(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 442.80 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[1-(4-nitrophenyl)ethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18840756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).