methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

C28H27N3O6S — CID 4232702

About methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate

methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (PubChem CID 4232702) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
• PubChem CID: 4232702
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccc(OC)cc3)/C(=N/c3ccc(OC)cc3)S2)cc1
• InChI: InChI=1S/C28H27N3O6S/c1-35-22-12-4-18(5-13-22)17-31-25(32)16-24(38-28(31)30-21-10-14-23(36-2)15-11-21)26(33)29-20-8-6-19(7-9-20)27(34)37-3/h4-15,24H,16-17H2,1-3H3,(H,29,33)/b30-28-
• InChIKey: PANIAHBTDYRQQN-HYOGKJQXSA-N
• XLogP: 4.65
• TPSA: 106.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	4.65
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-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate (CID 4232702) is methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate.

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

The canonical SMILES for methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccc(OC)cc3)/C(=N/c3ccc(OC)cc3)S2)cc1.

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

The InChIKey is PANIAHBTDYRQQN-HYOGKJQXSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-35-22-12-4-18(5-13-22)17-31-25(32)16-24(38-28(31)30-21-10-14-23(36-2)15-11-21)26(33)29-20-8-6-19(7-9-20)27(34)37-3/h4-15,24H,16-17H2,1-3H3,(H,29,33)/b30-28-.

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

methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate has a molecular weight of 533.61 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate is sourced from PubChem (CID 4232702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).