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

C19H16BrCl2N3O2S — CID 3498476

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

2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3498476) has the molecular formula C19H16BrCl2N3O2S and a molecular weight of 501.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 3498476
• Molecular Formula: C19H16BrCl2N3O2S
• Molecular Weight: 501.23 g/mol
• Exact Mass: 498.95
• IUPAC Name: 2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCN1C(=O)CC(C(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(Br)cc1
• InChI: InChI=1S/C19H16BrCl2N3O2S/c1-2-25-17(26)10-16(18(27)23-13-7-8-14(21)15(22)9-13)28-19(25)24-12-5-3-11(20)4-6-12/h3-9,16H,2,10H2,1H3,(H,23,27)/b24-19-
• InChIKey: DANVHILNTVGFRL-CLCOLTQESA-N
• XLogP: 5.74
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.23
LogP ≤ 5	5.74
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-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 3498476) is 2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)CC(C(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N\c1ccc(Br)cc1.

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

The InChIKey is DANVHILNTVGFRL-CLCOLTQESA-N. The full InChI is InChI=1S/C19H16BrCl2N3O2S/c1-2-25-17(26)10-16(18(27)23-13-7-8-14(21)15(22)9-13)28-19(25)24-12-5-3-11(20)4-6-12/h3-9,16H,2,10H2,1H3,(H,23,27)/b24-19-.

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

2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 501.23 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)imino-N-(3,4-dichlorophenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3498476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).