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

C30H33N3O6S — CID 98084422

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

(6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 98084422) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 98084422
• Molecular Formula: C30H33N3O6S
• Molecular Weight: 563.68 g/mol
• Exact Mass: 563.21
• IUPAC Name: (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3ccc(OC)cc3)S2)c1
• InChI: InChI=1S/C30H33N3O6S/c1-5-39-24-8-6-7-22(18-24)31-29(35)27-19-28(34)33(16-15-20-9-14-25(37-3)26(17-20)38-4)30(40-27)32-21-10-12-23(36-2)13-11-21/h6-14,17-18,27H,5,15-16,19H2,1-4H3,(H,31,35)/b32-30-/t27-/m1/s1
• InChIKey: WBJBEEPFEYGHFF-FKMACVBZSA-N
• XLogP: 5.31
• TPSA: 98.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 98084422) is (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3ccc(OC)cc3)S2)c1.

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

The InChIKey is WBJBEEPFEYGHFF-FKMACVBZSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-5-39-24-8-6-7-22(18-24)31-29(35)27-19-28(34)33(16-15-20-9-14-25(37-3)26(17-20)38-4)30(40-27)32-21-10-12-23(36-2)13-11-21/h6-14,17-18,27H,5,15-16,19H2,1-4H3,(H,31,35)/b32-30-/t27-/m1/s1.

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

(6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 5.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-ethoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 98084422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).