methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate

C22H20N2O7S — CID 69080339

About methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate

methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate (PubChem CID 69080339) has the molecular formula C22H20N2O7S and a molecular weight of 456.48 g/mol. Its IUPAC name is methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
• PubChem CID: 69080339
• Molecular Formula: C22H20N2O7S
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.10
• IUPAC Name: methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)c1cccc(/C=C/C(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)c1
• InChI: InChI=1S/C22H20N2O7S/c1-24-20(21(27)16-8-3-4-9-18(16)32(24,29)30)17(25)11-10-14-6-5-7-15(12-14)22(28)23-13-19(26)31-2/h3-12,27H,13H2,1-2H3,(H,23,28)/b11-10+
• InChIKey: RXEWVQWVCPNAFH-ZHACJKMWSA-N
• XLogP: 1.73
• TPSA: 130.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?

The IUPAC name of methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate (CID 69080339) is methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate.

What is the SMILES notation for methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?

The canonical SMILES for methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(/C=C/C(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)c1.

What is the InChIKey of methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?

The InChIKey is RXEWVQWVCPNAFH-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H20N2O7S/c1-24-20(21(27)16-8-3-4-9-18(16)32(24,29)30)17(25)11-10-14-6-5-7-15(12-14)22(28)23-13-19(26)31-2/h3-12,27H,13H2,1-2H3,(H,23,28)/b11-10+.

What are the key properties of methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate?

methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate has a molecular weight of 456.48 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[(E)-3-(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate is sourced from PubChem (CID 69080339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).