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

C28H33ClFN3OS — CID 6039765

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

(5Z)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 6039765) has the molecular formula C28H33ClFN3OS and a molecular weight of 514.11 g/mol. Its IUPAC name is (5Z)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• PubChem CID: 6039765
• Molecular Formula: C28H33ClFN3OS
• Molecular Weight: 514.11 g/mol
• Exact Mass: 513.20
• IUPAC Name: (5Z)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C28H33ClFN3OS/c1-18-15-20(19(2)32(18)23-13-14-25(30)24(29)17-23)16-26-27(34)33(22-11-7-4-8-12-22)28(35-26)31-21-9-5-3-6-10-21/h13-17,21-22H,3-12H2,1-2H3/b26-16-,31-28-
• InChIKey: ZXRGJDWJYIVVGT-BHFINKSESA-N
• XLogP: 7.82
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.11
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	0
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-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 6039765) is (5Z)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is ZXRGJDWJYIVVGT-BHFINKSESA-N. The full InChI is InChI=1S/C28H33ClFN3OS/c1-18-15-20(19(2)32(18)23-13-14-25(30)24(29)17-23)16-26-27(34)33(22-11-7-4-8-12-22)28(35-26)31-21-9-5-3-6-10-21/h13-17,21-22H,3-12H2,1-2H3/b26-16-,31-28-.

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

(5Z)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 514.11 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6039765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).