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

C17H9ClF3NO4S — CID 18840672

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

(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18840672) has the molecular formula C17H9ClF3NO4S and a molecular weight of 415.78 g/mol. Its IUPAC name is (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18840672
• Molecular Formula: C17H9ClF3NO4S
• Molecular Weight: 415.78 g/mol
• Exact Mass: 414.99
• IUPAC Name: (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc(O)c(O)c2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C17H9ClF3NO4S/c18-11-3-2-9(7-10(11)17(19,20)21)22-15(25)14(27-16(22)26)6-8-1-4-12(23)13(24)5-8/h1-7,23-24H/b14-6-
• InChIKey: BCRYHISWKSAHRJ-NSIKDUERSA-N
• XLogP: 5.01
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.78
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 18840672) is (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(O)c(O)c2)C(=O)N1c1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is BCRYHISWKSAHRJ-NSIKDUERSA-N. The full InChI is InChI=1S/C17H9ClF3NO4S/c18-11-3-2-9(7-10(11)17(19,20)21)22-15(25)14(27-16(22)26)6-8-1-4-12(23)13(24)5-8/h1-7,23-24H/b14-6-.

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

(5Z)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 415.78 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 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-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18840672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).