(6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C25H30FN3O3S — CID 40617769

About (6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

(6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 40617769) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is (6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 40617769
• Molecular Formula: C25H30FN3O3S
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.20
• IUPAC Name: (6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1
• InChI: InChI=1S/C25H30FN3O3S/c1-3-5-6-7-15-32-21-13-11-19(12-14-21)27-24(31)22-17-23(30)29(4-2)25(33-22)28-20-10-8-9-18(26)16-20/h8-14,16,22H,3-7,15,17H2,1-2H3,(H,27,31)/b28-25-/t22-/m1/s1
• InChIKey: ZXMONIZJCBJNBI-AOKXBXCXSA-N
• XLogP: 5.76
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 40617769) is (6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for (6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for (6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCCCCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1.

What is the InChIKey of (6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is ZXMONIZJCBJNBI-AOKXBXCXSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c1-3-5-6-7-15-32-21-13-11-19(12-14-21)27-24(31)22-17-23(30)29(4-2)25(33-22)28-20-10-8-9-18(26)16-20/h8-14,16,22H,3-7,15,17H2,1-2H3,(H,27,31)/b28-25-/t22-/m1/s1.

What are the key properties of (6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

(6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-ethyl-2-(3-fluorophenyl)imino-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 40617769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).