N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide

C28H28FN3O3S — CID 4604016

About N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide

N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide (PubChem CID 4604016) has the molecular formula C28H28FN3O3S and a molecular weight of 505.62 g/mol. Its IUPAC name is N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
• PubChem CID: 4604016
• Molecular Formula: C28H28FN3O3S
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.18
• IUPAC Name: N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide
• SMILES: CCOc1cccc(NC(=O)C2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)c1
• InChI: InChI=1S/C28H28FN3O3S/c1-2-35-24-12-6-11-23(18-24)30-27(34)25-19-26(33)32(17-7-10-20-8-4-3-5-9-20)28(36-25)31-22-15-13-21(29)14-16-22/h3-6,8-9,11-16,18,25H,2,7,10,17,19H2,1H3,(H,30,34)/b31-28-
• InChIKey: ZAMFGVNHPXDQEQ-PNOGMODKSA-N
• XLogP: 5.82
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide (CID 4604016) is N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide is CCOc1cccc(NC(=O)C2CC(=O)N(CCCc3ccccc3)/C(=N/c3ccc(F)cc3)S2)c1.

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

The InChIKey is ZAMFGVNHPXDQEQ-PNOGMODKSA-N. The full InChI is InChI=1S/C28H28FN3O3S/c1-2-35-24-12-6-11-23(18-24)30-27(34)25-19-26(33)32(17-7-10-20-8-4-3-5-9-20)28(36-25)31-22-15-13-21(29)14-16-22/h3-6,8-9,11-16,18,25H,2,7,10,17,19H2,1H3,(H,30,34)/b31-28-.

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

N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4604016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).