(6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

C21H21Cl2N3O3S — CID 41244933

About (6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 41244933) has the molecular formula C21H21Cl2N3O3S and a molecular weight of 466.39 g/mol. Its IUPAC name is (6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 41244933
• Molecular Formula: C21H21Cl2N3O3S
• Molecular Weight: 466.39 g/mol
• Exact Mass: 465.07
• IUPAC Name: (6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cc(Cl)cc(Cl)c3)S2)cc1
• InChI: InChI=1S/C21H21Cl2N3O3S/c1-3-26-19(27)12-18(20(28)24-15-5-7-17(8-6-15)29-4-2)30-21(26)25-16-10-13(22)9-14(23)11-16/h5-11,18H,3-4,12H2,1-2H3,(H,24,28)/b25-21-/t18-/m0/s1
• InChIKey: IEFSTDDULHWILP-IIPXAIGGSA-N
• XLogP: 5.37
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.39
LogP ≤ 5	5.37
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 (6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide (CID 41244933) is (6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide.

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

The canonical SMILES for (6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cc(Cl)cc(Cl)c3)S2)cc1.

What is the InChIKey of (6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is IEFSTDDULHWILP-IIPXAIGGSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3S/c1-3-26-19(27)12-18(20(28)24-15-5-7-17(8-6-15)29-4-2)30-21(26)25-16-10-13(22)9-14(23)11-16/h5-11,18H,3-4,12H2,1-2H3,(H,24,28)/b25-21-/t18-/m0/s1.

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

(6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 466.39 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-(3,5-dichlorophenyl)imino-N-(4-ethoxyphenyl)-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 41244933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).