(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one

C24H21ClFN3OS — CID 135592677

About (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135592677) has the molecular formula C24H21ClFN3OS and a molecular weight of 453.97 g/mol. Its IUPAC name is (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135592677
• Molecular Formula: C24H21ClFN3OS
• Molecular Weight: 453.97 g/mol
• Exact Mass: 453.11
• IUPAC Name: (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)S2)c1C
• InChI: InChI=1S/C24H21ClFN3OS/c1-13-6-5-7-21(15(13)3)27-24-28-23(30)22(31-24)11-17-10-14(2)29(16(17)4)18-8-9-20(26)19(25)12-18/h5-12H,1-4H3,(H,27,28,30)/b22-11+
• InChIKey: YCXILSTXNGGRDN-SSDVNMTOSA-N
• XLogP: 6.40
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.97
LogP ≤ 5	6.40
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 (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135592677) is (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1cccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4ccc(F)c(Cl)c4)c3C)S2)c1C.

What is the InChIKey of (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is YCXILSTXNGGRDN-SSDVNMTOSA-N. The full InChI is InChI=1S/C24H21ClFN3OS/c1-13-6-5-7-21(15(13)3)27-24-28-23(30)22(31-24)11-17-10-14(2)29(16(17)4)18-8-9-20(26)19(25)12-18/h5-12H,1-4H3,(H,27,28,30)/b22-11+.

What are the key properties of (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?

(5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 453.97 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135592677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).