2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide

C26H22Cl3N3O3S — CID 4114672

About 2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide

2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 4114672) has the molecular formula C26H22Cl3N3O3S and a molecular weight of 562.91 g/mol. Its IUPAC name is 2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 4114672
• Molecular Formula: C26H22Cl3N3O3S
• Molecular Weight: 562.91 g/mol
• Exact Mass: 561.04
• IUPAC Name: 2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: COc1ccc(CCN2C(=O)CC(C(=O)Nc3cc(Cl)cc(Cl)c3)S/C2=N\c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C26H22Cl3N3O3S/c1-35-22-7-5-16(6-8-22)9-10-32-24(33)15-23(25(34)30-21-13-18(28)11-19(29)14-21)36-26(32)31-20-4-2-3-17(27)12-20/h2-8,11-14,23H,9-10,15H2,1H3,(H,30,34)/b31-26-
• InChIKey: NIYKAGALMXAMDZ-ZXPTYKNPSA-N
• XLogP: 6.86
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.91
LogP ≤ 5	6.86
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 2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide (CID 4114672) is 2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide is COc1ccc(CCN2C(=O)CC(C(=O)Nc3cc(Cl)cc(Cl)c3)S/C2=N\c2cccc(Cl)c2)cc1.

What is the InChIKey of 2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is NIYKAGALMXAMDZ-ZXPTYKNPSA-N. The full InChI is InChI=1S/C26H22Cl3N3O3S/c1-35-22-7-5-16(6-8-22)9-10-32-24(33)15-23(25(34)30-21-13-18(28)11-19(29)14-21)36-26(32)31-20-4-2-3-17(27)12-20/h2-8,11-14,23H,9-10,15H2,1H3,(H,30,34)/b31-26-.

What are the key properties of 2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide?

2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 562.91 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)imino-N-(3,5-dichlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4114672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).