methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate

C28H30N4O5S — CID 147480617

About methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate

methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate (PubChem CID 147480617) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate
• PubChem CID: 147480617
• Molecular Formula: C28H30N4O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.19
• IUPAC Name: methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate
• SMILES: [H]/N=C/c1ccc(-c2ccc(N(Cc3ccc(C(=O)OC)cc3)C(=O)N3CCS(=O)(=O)CC3)cc2)cc1NC
• InChI: InChI=1S/C28H30N4O5S/c1-30-26-17-23(7-8-24(26)18-29)21-9-11-25(12-10-21)32(28(34)31-13-15-38(35,36)16-14-31)19-20-3-5-22(6-4-20)27(33)37-2/h3-12,17-18,29-30H,13-16,19H2,1-2H3/b29-18+
• InChIKey: FDOHKZUBHDYTDB-RDRPBHBLSA-N
• XLogP: 4.04
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
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 methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate?

The IUPAC name of methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate (CID 147480617) is methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate?

The canonical SMILES for methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate is [H]/N=C/c1ccc(-c2ccc(N(Cc3ccc(C(=O)OC)cc3)C(=O)N3CCS(=O)(=O)CC3)cc2)cc1NC.

What is the InChIKey of methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate?

The InChIKey is FDOHKZUBHDYTDB-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-30-26-17-23(7-8-24(26)18-29)21-9-11-25(12-10-21)32(28(34)31-13-15-38(35,36)16-14-31)19-20-3-5-22(6-4-20)27(33)37-2/h3-12,17-18,29-30H,13-16,19H2,1-2H3/b29-18+.

What are the key properties of methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate?

methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate has a molecular weight of 534.64 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate is sourced from PubChem (CID 147480617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).