(6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C25H22ClN3O3S — CID 27904969

About (6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

(6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 27904969) has the molecular formula C25H22ClN3O3S and a molecular weight of 479.99 g/mol. Its IUPAC name is (6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 27904969
• Molecular Formula: C25H22ClN3O3S
• Molecular Weight: 479.99 g/mol
• Exact Mass: 479.11
• IUPAC Name: (6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2Cc2ccccc2)cc1
• InChI: InChI=1S/C25H22ClN3O3S/c1-32-21-13-11-20(12-14-21)28-25-29(16-17-5-3-2-4-6-17)23(30)15-22(33-25)24(31)27-19-9-7-18(26)8-10-19/h2-14,22H,15-16H2,1H3,(H,27,31)/b28-25-/t22-/m1/s1
• InChIKey: YSXJIJABLWSGCO-AOKXBXCXSA-N
• XLogP: 5.51
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.99
LogP ≤ 5	5.51
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)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 27904969) is (6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for (6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2Cc2ccccc2)cc1.

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

The InChIKey is YSXJIJABLWSGCO-AOKXBXCXSA-N. The full InChI is InChI=1S/C25H22ClN3O3S/c1-32-21-13-11-20(12-14-21)28-25-29(16-17-5-3-2-4-6-17)23(30)15-22(33-25)24(31)27-19-9-7-18(26)8-10-19/h2-14,22H,15-16H2,1H3,(H,27,31)/b28-25-/t22-/m1/s1.

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

(6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 479.99 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-benzyl-N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 27904969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).