2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

C22H24ClN3O2S — CID 4161921

About 2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4161921) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 4161921
• Molecular Formula: C22H24ClN3O2S
• Molecular Weight: 429.97 g/mol
• Exact Mass: 429.13
• IUPAC Name: 2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCN1C(=O)CC(C(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C22H24ClN3O2S/c1-5-26-20(27)12-19(21(28)25-18-9-6-13(2)10-15(18)4)29-22(26)24-16-8-7-14(3)17(23)11-16/h6-11,19H,5,12H2,1-4H3,(H,25,28)/b24-22-
• InChIKey: OMRRAHKGRNEXRB-GYHWCHFESA-N
• XLogP: 5.25
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.97
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 4161921) is 2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(C)c(Cl)c1.

What is the InChIKey of 2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is OMRRAHKGRNEXRB-GYHWCHFESA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-5-26-20(27)12-19(21(28)25-18-9-6-13(2)10-15(18)4)29-22(26)24-16-8-7-14(3)17(23)11-16/h6-11,19H,5,12H2,1-4H3,(H,25,28)/b24-22-.

What are the key properties of 2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 429.97 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methylphenyl)imino-N-(2,4-dimethylphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4161921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).