N-(4-bromophenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C25H30BrN3O3S — CID 4161197

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

N-(4-bromophenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4161197) has the molecular formula C25H30BrN3O3S and a molecular weight of 532.50 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 4161197
• Molecular Formula: C25H30BrN3O3S
• Molecular Weight: 532.50 g/mol
• Exact Mass: 531.12
• IUPAC Name: N-(4-bromophenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCCCCCCN1C(=O)CC(C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C25H30BrN3O3S/c1-3-4-5-6-7-16-29-23(30)17-22(24(31)27-19-10-8-18(26)9-11-19)33-25(29)28-20-12-14-21(32-2)15-13-20/h8-15,22H,3-7,16-17H2,1-2H3,(H,27,31)/b28-25-
• InChIKey: VQFOMVIOOQKKNR-FVDSYPCUSA-N
• XLogP: 6.39
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(4-bromophenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 4161197) is N-(4-bromophenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(4-bromophenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCCCCCCN1C(=O)CC(C(=O)Nc2ccc(Br)cc2)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is VQFOMVIOOQKKNR-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H30BrN3O3S/c1-3-4-5-6-7-16-29-23(30)17-22(24(31)27-19-10-8-18(26)9-11-19)33-25(29)28-20-12-14-21(32-2)15-13-20/h8-15,22H,3-7,16-17H2,1-2H3,(H,27,31)/b28-25-.

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

N-(4-bromophenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 532.50 g/mol, XLogP of 6.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4161197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).