2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C26H31N3O5S — CID 5244088

About 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 5244088) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 5244088
• Molecular Formula: C26H31N3O5S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.20
• IUPAC Name: 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCCCCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N\c3ccc4c(c3)OCO4)S2)cc1
• InChI: InChI=1S/C26H31N3O5S/c1-3-5-6-7-14-32-20-11-8-18(9-12-20)27-25(31)23-16-24(30)29(4-2)26(35-23)28-19-10-13-21-22(15-19)34-17-33-21/h8-13,15,23H,3-7,14,16-17H2,1-2H3,(H,27,31)/b28-26+
• InChIKey: QUWLXSBJMJFZJB-BYCLXTJYSA-N
• XLogP: 5.35
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 5244088) is 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCCCCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N\c3ccc4c(c3)OCO4)S2)cc1.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is QUWLXSBJMJFZJB-BYCLXTJYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-3-5-6-7-14-32-20-11-8-18(9-12-20)27-25(31)23-16-24(30)29(4-2)26(35-23)28-19-10-13-21-22(15-19)34-17-33-21/h8-13,15,23H,3-7,14,16-17H2,1-2H3,(H,27,31)/b28-26+.

What are the key properties of 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5244088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).