2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one

C₁₁H₉Cl₂N₃OS — CID 172936321

About 2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one

2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one (PubChem CID 172936321) has the molecular formula C₁₁H₉Cl₂N₃OS and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one.

Molecular Properties

• Compound Name: 2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one
• PubChem CID: 172936321
• Molecular Formula: C₁₁H₉Cl₂N₃OS
• Molecular Weight: 302.19 g/mol
• Exact Mass: 300.98
• IUPAC Name: 2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one
• SMILES: O=C1CCSC(=N/N=C/c2ccc(Cl)cc2Cl)N1
• InChI: InChI=1S/C11H9Cl2N3OS/c12-8-2-1-7(9(13)5-8)6-14-16-11-15-10(17)3-4-18-11/h1-2,5-6H,3-4H2,(H,15,16,17)/b14-6+
• InChIKey: XJGNAVKCPAPPGC-MKMNVTDBSA-N
• XLogP: 2.94
• TPSA: 53.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.19
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one?

The IUPAC name of 2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one (CID 172936321) is 2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one.

What is the SMILES notation for 2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one?

The canonical SMILES for 2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one is O=C1CCSC(=N/N=C/c2ccc(Cl)cc2Cl)N1.

What is the InChIKey of 2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one?

The InChIKey is XJGNAVKCPAPPGC-MKMNVTDBSA-N. The full InChI is InChI=1S/C11H9Cl2N3OS/c12-8-2-1-7(9(13)5-8)6-14-16-11-15-10(17)3-4-18-11/h1-2,5-6H,3-4H2,(H,15,16,17)/b14-6+.

What are the key properties of 2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one?

2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one has a molecular weight of 302.19 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-(2,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazinan-4-one is sourced from PubChem (CID 172936321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172936321 — identifiers, structure, computed properties (public domain)

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