2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide

C26H23ClFN3O2S — CID 4277202

About 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide

2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (PubChem CID 4277202) has the molecular formula C26H23ClFN3O2S and a molecular weight of 496.01 g/mol. Its IUPAC name is 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
• PubChem CID: 4277202
• Molecular Formula: C26H23ClFN3O2S
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.12
• IUPAC Name: 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide
• SMILES: O=C(NCCc1ccccc1)C1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C26H23ClFN3O2S/c27-20-8-12-22(13-9-20)30-26-31(17-19-6-10-21(28)11-7-19)24(32)16-23(34-26)25(33)29-15-14-18-4-2-1-3-5-18/h1-13,23H,14-17H2,(H,29,33)/b30-26-
• InChIKey: NFBLEGIJSSJBSK-BXVZCJGGSA-N
• XLogP: 5.36
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	5.36
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 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide (CID 4277202) is 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is O=C(NCCc1ccccc1)C1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(Cl)cc2)S1.

What is the InChIKey of 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?

The InChIKey is NFBLEGIJSSJBSK-BXVZCJGGSA-N. The full InChI is InChI=1S/C26H23ClFN3O2S/c27-20-8-12-22(13-9-20)30-26-31(17-19-6-10-21(28)11-7-19)24(32)16-23(34-26)25(33)29-15-14-18-4-2-1-3-5-18/h1-13,23H,14-17H2,(H,29,33)/b30-26-.

What are the key properties of 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide?

2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)imino-3-[(4-fluorophenyl)methyl]-4-oxo-N-(2-phenylethyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4277202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).