2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C25H29Cl2N3O3S — CID 3140609

About 2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 3140609) has the molecular formula C25H29Cl2N3O3S and a molecular weight of 522.50 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 3140609
• Molecular Formula: C25H29Cl2N3O3S
• Molecular Weight: 522.50 g/mol
• Exact Mass: 521.13
• IUPAC Name: 2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCCCCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(Cl)c(Cl)c3)S2)cc1
• InChI: InChI=1S/C25H29Cl2N3O3S/c1-3-5-6-7-14-33-19-11-8-17(9-12-19)28-24(32)22-16-23(31)30(4-2)25(34-22)29-18-10-13-20(26)21(27)15-18/h8-13,15,22H,3-7,14,16H2,1-2H3,(H,28,32)/b29-25-
• InChIKey: KHCNMIHAPJBKOU-GNVQSUKOSA-N
• XLogP: 6.93
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 3140609) is 2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCCCCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(Cl)c(Cl)c3)S2)cc1.

What is the InChIKey of 2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is KHCNMIHAPJBKOU-GNVQSUKOSA-N. The full InChI is InChI=1S/C25H29Cl2N3O3S/c1-3-5-6-7-14-33-19-11-8-17(9-12-19)28-24(32)22-16-23(31)30(4-2)25(34-22)29-18-10-13-20(26)21(27)15-18/h8-13,15,22H,3-7,14,16H2,1-2H3,(H,28,32)/b29-25-.

What are the key properties of 2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 522.50 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)imino-3-ethyl-N-(4-hexoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 3140609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).