(6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

C26H24FN3O2S — CID 40851132

About (6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide

(6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (PubChem CID 40851132) has the molecular formula C26H24FN3O2S and a molecular weight of 461.56 g/mol. Its IUPAC name is (6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
• PubChem CID: 40851132
• Molecular Formula: C26H24FN3O2S
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.16
• IUPAC Name: (6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
• SMILES: Cc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1
• InChI: InChI=1S/C26H24FN3O2S/c1-18-6-5-9-22(16-18)28-25(32)23-17-24(31)30(15-14-19-10-12-20(27)13-11-19)26(33-23)29-21-7-3-2-4-8-21/h2-13,16,23H,14-15,17H2,1H3,(H,28,32)/b29-26-/t23-/m0/s1
• InChIKey: ZATCPSIVKBURDZ-PNJMJVHGSA-N
• XLogP: 5.34
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide (CID 40851132) is (6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for (6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is Cc1cccc(NC(=O)[C@@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccccc3)S2)c1.

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

The InChIKey is ZATCPSIVKBURDZ-PNJMJVHGSA-N. The full InChI is InChI=1S/C26H24FN3O2S/c1-18-6-5-9-22(16-18)28-25(32)23-17-24(31)30(15-14-19-10-12-20(27)13-11-19)26(33-23)29-21-7-3-2-4-8-21/h2-13,16,23H,14-15,17H2,1H3,(H,28,32)/b29-26-/t23-/m0/s1.

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

(6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[2-(4-fluorophenyl)ethyl]-N-(3-methylphenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 40851132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).