N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C28H29N3O5S — CID 5060221

About N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 5060221) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 5060221
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CCN2C(=O)CC(C(=O)Nc3ccccc3OC)S/C2=N\c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C28H29N3O5S/c1-34-21-12-8-19(9-13-21)16-17-31-26(32)18-25(27(33)30-23-6-4-5-7-24(23)36-3)37-28(31)29-20-10-14-22(35-2)15-11-20/h4-15,25H,16-18H2,1-3H3,(H,30,33)/b29-28-
• InChIKey: YRSBRHUGGDTCTO-ZIADKAODSA-N
• XLogP: 4.92
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 5060221) is N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(CCN2C(=O)CC(C(=O)Nc3ccccc3OC)S/C2=N\c2ccc(OC)cc2)cc1.

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

The InChIKey is YRSBRHUGGDTCTO-ZIADKAODSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-34-21-12-8-19(9-13-21)16-17-31-26(32)18-25(27(33)30-23-6-4-5-7-24(23)36-3)37-28(31)29-20-10-14-22(35-2)15-11-20/h4-15,25H,16-18H2,1-3H3,(H,30,33)/b29-28-.

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

N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5060221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).