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

C25H21ClFN3O3S — CID 41201221

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

(6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 41201221) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is (6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 41201221
• Molecular Formula: C25H21ClFN3O3S
• Molecular Weight: 497.98 g/mol
• Exact Mass: 497.10
• IUPAC Name: (6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccc(F)cc2)cc1
• InChI: InChI=1S/C25H21ClFN3O3S/c1-33-21-11-5-16(6-12-21)15-30-23(31)14-22(24(32)28-20-4-2-3-17(26)13-20)34-25(30)29-19-9-7-18(27)8-10-19/h2-13,22H,14-15H2,1H3,(H,28,32)/b29-25-/t22-/m1/s1
• InChIKey: WCISSJOZUKSJDH-YRUIYKTESA-N
• XLogP: 5.65
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.98
LogP ≤ 5	5.65
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 (6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide (CID 41201221) is (6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for (6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3cccc(Cl)c3)S/C2=N\c2ccc(F)cc2)cc1.

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

The InChIKey is WCISSJOZUKSJDH-YRUIYKTESA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c1-33-21-11-5-16(6-12-21)15-30-23(31)14-22(24(32)28-20-4-2-3-17(26)13-20)34-25(30)29-19-9-7-18(27)8-10-19/h2-13,22H,14-15H2,1H3,(H,28,32)/b29-25-/t22-/m1/s1.

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

(6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 497.98 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-N-(3-chlorophenyl)-2-(4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 41201221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).