N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide

C25H29Cl2N3O2S — CID 4137587

About N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide

N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4137587) has the molecular formula C25H29Cl2N3O2S and a molecular weight of 506.50 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 4137587
• Molecular Formula: C25H29Cl2N3O2S
• Molecular Weight: 506.50 g/mol
• Exact Mass: 505.14
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCCCCCCN1C(=O)CC(C(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1cccc(Cl)c1
• InChI: InChI=1S/C25H29Cl2N3O2S/c1-3-4-5-6-7-13-30-23(31)16-22(24(32)28-20-12-11-17(2)21(27)15-20)33-25(30)29-19-10-8-9-18(26)14-19/h8-12,14-15,22H,3-7,13,16H2,1-2H3,(H,28,32)/b29-25-
• InChIKey: FSFSMXQXHJDUTE-GNVQSUKOSA-N
• XLogP: 7.23
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 4137587) is N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide is CCCCCCCN1C(=O)CC(C(=O)Nc2ccc(C)c(Cl)c2)S/C1=N\c1cccc(Cl)c1.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is FSFSMXQXHJDUTE-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H29Cl2N3O2S/c1-3-4-5-6-7-13-30-23(31)16-22(24(32)28-20-12-11-17(2)21(27)15-20)33-25(30)29-19-10-8-9-18(26)14-19/h8-12,14-15,22H,3-7,13,16H2,1-2H3,(H,28,32)/b29-25-.

What are the key properties of N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide?

N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 506.50 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)imino-3-heptyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4137587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).