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

C27H35N3O4S — CID 4546956

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

N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4546956) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 4546956
• Molecular Formula: C27H35N3O4S
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.23
• IUPAC Name: N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCCCCCCN1C(=O)CC(C(=O)Nc2cccc(OCC)c2)S/C1=N\c1ccc(OC)cc1
• InChI: InChI=1S/C27H35N3O4S/c1-4-6-7-8-9-17-30-25(31)19-24(26(32)28-21-11-10-12-23(18-21)34-5-2)35-27(30)29-20-13-15-22(33-3)16-14-20/h10-16,18,24H,4-9,17,19H2,1-3H3,(H,28,32)/b29-27-
• InChIKey: BHNVYVWRYPXJPA-OHYPFYFLSA-N
• XLogP: 6.02
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 4546956) is N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCCCCCCN1C(=O)CC(C(=O)Nc2cccc(OCC)c2)S/C1=N\c1ccc(OC)cc1.

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

The InChIKey is BHNVYVWRYPXJPA-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-4-6-7-8-9-17-30-25(31)19-24(26(32)28-21-11-10-12-23(18-21)34-5-2)35-27(30)29-20-13-15-22(33-3)16-14-20/h10-16,18,24H,4-9,17,19H2,1-3H3,(H,28,32)/b29-27-.

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

N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 497.66 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethoxyphenyl)-3-heptyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4546956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).