4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide

C26H19ClF4N6O2S — CID 123979554

About 4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide

4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (PubChem CID 123979554) has the molecular formula C26H19ClF4N6O2S and a molecular weight of 590.99 g/mol. Its IUPAC name is 4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
• PubChem CID: 123979554
• Molecular Formula: C26H19ClF4N6O2S
• Molecular Weight: 590.99 g/mol
• Exact Mass: 590.09
• IUPAC Name: 4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
• SMILES: CC1S/C(=N/N=C\c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)N(c2c(F)cccc2Cl)C1=O
• InChI: InChI=1S/C26H19ClF4N6O2S/c1-15-24(38)37(22-20(27)3-2-4-21(22)28)25(40-15)36-35-13-16-5-7-17(8-6-16)23(32)34-14-33-18-9-11-19(12-10-18)39-26(29,30)31/h2-15H,1H3,(H2,32,33,34)/b35-13-,36-25+
• InChIKey: GKLGQDFSTJMLHV-RVFWCPFGSA-N
• XLogP: 6.30
• TPSA: 105.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.99
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?

The IUPAC name of 4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (CID 123979554) is 4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.

What is the SMILES notation for 4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?

The canonical SMILES for 4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is CC1S/C(=N/N=C\c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)N(c2c(F)cccc2Cl)C1=O.

What is the InChIKey of 4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?

The InChIKey is GKLGQDFSTJMLHV-RVFWCPFGSA-N. The full InChI is InChI=1S/C26H19ClF4N6O2S/c1-15-24(38)37(22-20(27)3-2-4-21(22)28)25(40-15)36-35-13-16-5-7-17(8-6-16)23(32)34-14-33-18-9-11-19(12-10-18)39-26(29,30)31/h2-15H,1H3,(H2,32,33,34)/b35-13-,36-25+.

What are the key properties of 4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?

4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide has a molecular weight of 590.99 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is sourced from PubChem (CID 123979554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).