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

C29H31N3O5S — CID 98121433

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

(6R)-2-(4-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 98121433) has the molecular formula C29H31N3O5S and a molecular weight of 533.65 g/mol. Its IUPAC name is (6R)-2-(4-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-(4-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 98121433
• Molecular Formula: C29H31N3O5S
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.20
• IUPAC Name: (6R)-2-(4-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2CCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C29H31N3O5S/c1-4-37-23-15-11-21(12-16-23)30-29-32(18-17-20-9-13-22(35-2)14-10-20)27(33)19-26(38-29)28(34)31-24-7-5-6-8-25(24)36-3/h5-16,26H,4,17-19H2,1-3H3,(H,31,34)/b30-29-/t26-/m1/s1
• InChIKey: KXDXSHACHUAQFM-FYUFQVDVSA-N
• XLogP: 5.31
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.31
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 (6R)-2-(4-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6R)-2-(4-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide (CID 98121433) is (6R)-2-(4-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for (6R)-2-(4-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2CCc2ccc(OC)cc2)cc1.

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

The InChIKey is KXDXSHACHUAQFM-FYUFQVDVSA-N. The full InChI is InChI=1S/C29H31N3O5S/c1-4-37-23-15-11-21(12-16-23)30-29-32(18-17-20-9-13-22(35-2)14-10-20)27(33)19-26(38-29)28(34)31-24-7-5-6-8-25(24)36-3/h5-16,26H,4,17-19H2,1-3H3,(H,31,34)/b30-29-/t26-/m1/s1.

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

(6R)-2-(4-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 533.65 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-(4-ethoxyphenyl)imino-N-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 98121433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).