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

C28H28FN3O5S — CID 98102215

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

(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 98102215) has the molecular formula C28H28FN3O5S and a molecular weight of 537.61 g/mol. Its IUPAC name is (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 98102215
• Molecular Formula: C28H28FN3O5S
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.17
• IUPAC Name: (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3ccc(F)cc3)S2)cc1
• InChI: InChI=1S/C28H28FN3O5S/c1-35-22-11-9-20(10-12-22)30-27(34)25-17-26(33)32(28(38-25)31-21-7-5-19(29)6-8-21)15-14-18-4-13-23(36-2)24(16-18)37-3/h4-13,16,25H,14-15,17H2,1-3H3,(H,30,34)/b31-28-/t25-/m0/s1
• InChIKey: CWUVJQKOMLPILV-FZWCJVCJSA-N
• XLogP: 5.05
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	5.05
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 (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 98102215) is (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(OC)c(OC)c3)/C(=N/c3ccc(F)cc3)S2)cc1.

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

The InChIKey is CWUVJQKOMLPILV-FZWCJVCJSA-N. The full InChI is InChI=1S/C28H28FN3O5S/c1-35-22-11-9-20(10-12-22)30-27(34)25-17-26(33)32(28(38-25)31-21-7-5-19(29)6-8-21)15-14-18-4-13-23(36-2)24(16-18)37-3/h4-13,16,25H,14-15,17H2,1-3H3,(H,30,34)/b31-28-/t25-/m0/s1.

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

(6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 537.61 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 98102215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).