(5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one

C23H23ClF3N3OS — CID 135406244

About (5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one

(5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 135406244) has the molecular formula C23H23ClF3N3OS and a molecular weight of 481.97 g/mol. Its IUPAC name is (5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one
• PubChem CID: 135406244
• Molecular Formula: C23H23ClF3N3OS
• Molecular Weight: 481.97 g/mol
• Exact Mass: 481.12
• IUPAC Name: (5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2\S/C(=N/C3CCCCC3)NC2=O)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C23H23ClF3N3OS/c1-13-10-15(11-20-21(31)29-22(32-20)28-16-6-4-3-5-7-16)14(2)30(13)17-8-9-19(24)18(12-17)23(25,26)27/h8-12,16H,3-7H2,1-2H3,(H,28,29,31)/b20-11-
• InChIKey: WBRNNHJZGCWFDC-JAIQZWGSSA-N
• XLogP: 6.66
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.97
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 135406244) is (5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one is Cc1cc(/C=C2\S/C(=N/C3CCCCC3)NC2=O)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of (5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one?

The InChIKey is WBRNNHJZGCWFDC-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H23ClF3N3OS/c1-13-10-15(11-20-21(31)29-22(32-20)28-16-6-4-3-5-7-16)14(2)30(13)17-8-9-19(24)18(12-17)23(25,26)27/h8-12,16H,3-7H2,1-2H3,(H,28,29,31)/b20-11-.

What are the key properties of (5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one?

(5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 481.97 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135406244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).