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

C20H18Cl3N3O2S — CID 5140673

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

N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 5140673) has the molecular formula C20H18Cl3N3O2S and a molecular weight of 470.81 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 5140673
• Molecular Formula: C20H18Cl3N3O2S
• Molecular Weight: 470.81 g/mol
• Exact Mass: 469.02
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCN1C(=O)CC(C(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H18Cl3N3O2S/c1-3-26-18(27)10-17(19(28)24-12-5-4-11(2)15(22)8-12)29-20(26)25-13-6-7-14(21)16(23)9-13/h4-9,17H,3,10H2,1-2H3,(H,24,28)/b25-20-
• InChIKey: CKXOKRXMHTXMEE-QQTULTPQSA-N
• XLogP: 5.94
• 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	470.81
LogP ≤ 5	5.94
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 N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 5140673) is N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1ccc(Cl)c(Cl)c1.

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

The InChIKey is CKXOKRXMHTXMEE-QQTULTPQSA-N. The full InChI is InChI=1S/C20H18Cl3N3O2S/c1-3-26-18(27)10-17(19(28)24-12-5-4-11(2)15(22)8-12)29-20(26)25-13-6-7-14(21)16(23)9-13/h4-9,17H,3,10H2,1-2H3,(H,24,28)/b25-20-.

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

N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 470.81 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-(3,4-dichlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5140673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).