methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

C27H22ClN3O6S — CID 5078388

About methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 5078388) has the molecular formula C27H22ClN3O6S and a molecular weight of 552.01 g/mol. Its IUPAC name is methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
• PubChem CID: 5078388
• Molecular Formula: C27H22ClN3O6S
• Molecular Weight: 552.01 g/mol
• Exact Mass: 551.09
• IUPAC Name: methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3cccc(Cl)c3)S2)cc1
• InChI: InChI=1S/C27H22ClN3O6S/c1-35-26(34)17-6-8-19(9-7-17)29-25(33)23-13-24(32)31(14-16-5-10-21-22(11-16)37-15-36-21)27(38-23)30-20-4-2-3-18(28)12-20/h2-12,23H,13-15H2,1H3,(H,29,33)/b30-27-
• InChIKey: FFBJDJHHFOPGSD-IKPAITLHSA-N
• XLogP: 5.02
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.01
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?

The IUPAC name of methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 5078388) is methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?

The canonical SMILES for methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3cccc(Cl)c3)S2)cc1.

What is the InChIKey of methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?

The InChIKey is FFBJDJHHFOPGSD-IKPAITLHSA-N. The full InChI is InChI=1S/C27H22ClN3O6S/c1-35-26(34)17-6-8-19(9-7-17)29-25(33)23-13-24(32)31(14-16-5-10-21-22(11-16)37-15-36-21)27(38-23)30-20-4-2-3-18(28)12-20/h2-12,23H,13-15H2,1H3,(H,29,33)/b30-27-.

What are the key properties of methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?

methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 552.01 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 5078388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).