(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione

C25H16Cl2F3NO4S — CID 18840692

About (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 18840692) has the molecular formula C25H16Cl2F3NO4S and a molecular weight of 554.37 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18840692
• Molecular Formula: C25H16Cl2F3NO4S
• Molecular Weight: 554.37 g/mol
• Exact Mass: 553.01
• IUPAC Name: (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C25H16Cl2F3NO4S/c1-34-21-10-14(6-9-20(21)35-13-15-4-2-3-5-18(15)26)11-22-23(32)31(24(33)36-22)16-7-8-19(27)17(12-16)25(28,29)30/h2-12H,13H2,1H3/b22-11-
• InChIKey: SLZHRMDDYLVMPT-JJFYIABZSA-N
• XLogP: 7.84
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.37
LogP ≤ 5	7.84
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 (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione (CID 18840692) is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)ccc1OCc1ccccc1Cl.

What is the InChIKey of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is SLZHRMDDYLVMPT-JJFYIABZSA-N. The full InChI is InChI=1S/C25H16Cl2F3NO4S/c1-34-21-10-14(6-9-20(21)35-13-15-4-2-3-5-18(15)26)11-22-23(32)31(24(33)36-22)16-7-8-19(27)17(12-16)25(28,29)30/h2-12H,13H2,1H3/b22-11-.

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

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 554.37 g/mol, XLogP of 7.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18840692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).