(6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C20H18IN3O4S — CID 1038888

About (6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

(6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 1038888) has the molecular formula C20H18IN3O4S and a molecular weight of 523.35 g/mol. Its IUPAC name is (6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: (6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 1038888
• Molecular Formula: C20H18IN3O4S
• Molecular Weight: 523.35 g/mol
• Exact Mass: 523.01
• IUPAC Name: (6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18IN3O4S/c1-2-24-18(25)10-17(19(26)22-13-5-3-12(21)4-6-13)29-20(24)23-14-7-8-15-16(9-14)28-11-27-15/h3-9,17H,2,10-11H2,1H3,(H,22,26)/b23-20+/t17-/m1/s1
• InChIKey: KKLLGKQEXSOYID-LRWZUSMTSA-N
• XLogP: 4.00
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.35
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of (6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 1038888) is (6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for (6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for (6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccc2c(c1)OCO2.

What is the InChIKey of (6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is KKLLGKQEXSOYID-LRWZUSMTSA-N. The full InChI is InChI=1S/C20H18IN3O4S/c1-2-24-18(25)10-17(19(26)22-13-5-3-12(21)4-6-13)29-20(24)23-14-7-8-15-16(9-14)28-11-27-15/h3-9,17H,2,10-11H2,1H3,(H,22,26)/b23-20+/t17-/m1/s1.

What are the key properties of (6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

(6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 523.35 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-2-(1,3-benzodioxol-5-ylimino)-3-ethyl-N-(4-iodophenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 1038888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).