N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

C19H15BrF3N3O2S — CID 3619455

About N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide

N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (PubChem CID 3619455) has the molecular formula C19H15BrF3N3O2S and a molecular weight of 486.31 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• PubChem CID: 3619455
• Molecular Formula: C19H15BrF3N3O2S
• Molecular Weight: 486.31 g/mol
• Exact Mass: 485.00
• IUPAC Name: N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
• SMILES: CN1C(=O)CC(C(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C19H15BrF3N3O2S/c1-26-16(27)10-15(17(28)24-13-7-5-12(20)6-8-13)29-18(26)25-14-4-2-3-11(9-14)19(21,22)23/h2-9,15H,10H2,1H3,(H,24,28)/b25-18-
• InChIKey: GKTALWZXQZGDMV-BWAHOGKJSA-N
• XLogP: 5.06
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.31
LogP ≤ 5	5.06
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-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide (CID 3619455) is N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The canonical SMILES for N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is CN1C(=O)CC(C(=O)Nc2ccc(Br)cc2)S/C1=N\c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

The InChIKey is GKTALWZXQZGDMV-BWAHOGKJSA-N. The full InChI is InChI=1S/C19H15BrF3N3O2S/c1-26-16(27)10-15(17(28)24-13-7-5-12(20)6-8-13)29-18(26)25-14-4-2-3-11(9-14)19(21,22)23/h2-9,15H,10H2,1H3,(H,24,28)/b25-18-.

What are the key properties of N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide?

N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide has a molecular weight of 486.31 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3619455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).