2-(3-chloro-4-methoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

C23H26ClN3O4S — CID 4139932

About 2-(3-chloro-4-methoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide

2-(3-chloro-4-methoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (PubChem CID 4139932) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-methoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
• PubChem CID: 4139932
• Molecular Formula: C23H26ClN3O4S
• Molecular Weight: 476.00 g/mol
• Exact Mass: 475.13
• IUPAC Name: 2-(3-chloro-4-methoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide
• SMILES: CCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(OC)c(Cl)c3)S2)cc1
• InChI: InChI=1S/C23H26ClN3O4S/c1-4-12-31-17-9-6-15(7-10-17)25-22(29)20-14-21(28)27(5-2)23(32-20)26-16-8-11-19(30-3)18(24)13-16/h6-11,13,20H,4-5,12,14H2,1-3H3,(H,25,29)/b26-23-
• InChIKey: MMKPNNGKCGBWCL-RWEWTDSWSA-N
• XLogP: 5.12
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.00
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide?

The IUPAC name of 2-(3-chloro-4-methoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide (CID 4139932) is 2-(3-chloro-4-methoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is CCCOc1ccc(NC(=O)C2CC(=O)N(CC)/C(=N/c3ccc(OC)c(Cl)c3)S2)cc1.

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

The InChIKey is MMKPNNGKCGBWCL-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c1-4-12-31-17-9-6-15(7-10-17)25-22(29)20-14-21(28)27(5-2)23(32-20)26-16-8-11-19(30-3)18(24)13-16/h6-11,13,20H,4-5,12,14H2,1-3H3,(H,25,29)/b26-23-.

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

2-(3-chloro-4-methoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 476.00 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-methoxyphenyl)imino-3-ethyl-4-oxo-N-(4-propoxyphenyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 4139932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).