4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide

C26H24F3N7OS — CID 123747418

About 4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide

4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (PubChem CID 123747418) has the molecular formula C26H24F3N7OS and a molecular weight of 539.59 g/mol. Its IUPAC name is 4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
• PubChem CID: 123747418
• Molecular Formula: C26H24F3N7OS
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.17
• IUPAC Name: 4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
• SMILES: Cc1cccnc1N1CCCS/C1=N/N=C\c1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1
• InChI: InChI=1S/C26H24F3N7OS/c1-18-4-2-13-31-24(18)36-14-3-15-38-25(36)35-34-16-19-5-7-20(8-6-19)23(30)33-17-32-21-9-11-22(12-10-21)37-26(27,28)29/h2,4-13,16-17H,3,14-15H2,1H3,(H2,30,32,33)/b34-16-,35-25+
• InChIKey: XYXCPENCRFMHBF-OUWHQRIESA-N
• XLogP: 5.69
• TPSA: 100.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	5.69
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-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?

The IUPAC name of 4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (CID 123747418) is 4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.

What is the SMILES notation for 4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?

The canonical SMILES for 4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is Cc1cccnc1N1CCCS/C1=N/N=C\c1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1.

What is the InChIKey of 4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?

The InChIKey is XYXCPENCRFMHBF-OUWHQRIESA-N. The full InChI is InChI=1S/C26H24F3N7OS/c1-18-4-2-13-31-24(18)36-14-3-15-38-25(36)35-34-16-19-5-7-20(8-6-19)23(30)33-17-32-21-9-11-22(12-10-21)37-26(27,28)29/h2,4-13,16-17H,3,14-15H2,1H3,(H2,30,32,33)/b34-16-,35-25+.

What are the key properties of 4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?

4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide has a molecular weight of 539.59 g/mol, XLogP of 5.69, 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-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is sourced from PubChem (CID 123747418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).