3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

C27H24ClN3O5S — CID 5078387

About 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide

3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 5078387) has the molecular formula C27H24ClN3O5S and a molecular weight of 538.03 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• PubChem CID: 5078387
• Molecular Formula: C27H24ClN3O5S
• Molecular Weight: 538.03 g/mol
• Exact Mass: 537.11
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
• SMILES: CCOc1cccc(NC(=O)C2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3cccc(Cl)c3)S2)c1
• InChI: InChI=1S/C27H24ClN3O5S/c1-2-34-21-8-4-7-20(13-21)29-26(33)24-14-25(32)31(15-17-9-10-22-23(11-17)36-16-35-22)27(37-24)30-19-6-3-5-18(28)12-19/h3-13,24H,2,14-16H2,1H3,(H,29,33)/b30-27-
• InChIKey: KNIYXIXSWCJOMB-IKPAITLHSA-N
• XLogP: 5.63
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.03
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide (CID 5078387) is 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is CCOc1cccc(NC(=O)C2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3cccc(Cl)c3)S2)c1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

The InChIKey is KNIYXIXSWCJOMB-IKPAITLHSA-N. The full InChI is InChI=1S/C27H24ClN3O5S/c1-2-34-21-8-4-7-20(13-21)29-26(33)24-14-25(32)31(15-17-9-10-22-23(11-17)36-16-35-22)27(37-24)30-19-6-3-5-18(28)12-19/h3-13,24H,2,14-16H2,1H3,(H,29,33)/b30-27-.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide?

3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 538.03 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(3-ethoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 5078387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).