N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide

C26H23N3O6S2 — CID 155411595

About N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide

N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide (PubChem CID 155411595) has the molecular formula C26H23N3O6S2 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide
• PubChem CID: 155411595
• Molecular Formula: C26H23N3O6S2
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.10
• IUPAC Name: N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide
• SMILES: CCS(=O)(=O)c1ccc(C(Oc2ccc(/C=N/C)cc2)C(=O)Nc2nc3c4c(ccc3s2)OCO4)cc1
• InChI: InChI=1S/C26H23N3O6S2/c1-3-37(31,32)19-10-6-17(7-11-19)23(35-18-8-4-16(5-9-18)14-27-2)25(30)29-26-28-22-21(36-26)13-12-20-24(22)34-15-33-20/h4-14,23H,3,15H2,1-2H3,(H,28,29,30)/b27-14+
• InChIKey: FVCFOQNOVXYRGH-MZJWZYIUSA-N
• XLogP: 4.63
• TPSA: 116.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide?

The IUPAC name of N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide (CID 155411595) is N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide.

What is the SMILES notation for N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide?

The canonical SMILES for N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide is CCS(=O)(=O)c1ccc(C(Oc2ccc(/C=N/C)cc2)C(=O)Nc2nc3c4c(ccc3s2)OCO4)cc1.

What is the InChIKey of N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide?

The InChIKey is FVCFOQNOVXYRGH-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H23N3O6S2/c1-3-37(31,32)19-10-6-17(7-11-19)23(35-18-8-4-16(5-9-18)14-27-2)25(30)29-26-28-22-21(36-26)13-12-20-24(22)34-15-33-20/h4-14,23H,3,15H2,1-2H3,(H,28,29,30)/b27-14+.

What are the key properties of N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide?

N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide has a molecular weight of 537.62 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-([1,3]dioxolo[4,5-e][1,3]benzothiazol-7-yl)-2-(4-ethylsulfonylphenyl)-2-[4-(methyliminomethyl)phenoxy]acetamide is sourced from PubChem (CID 155411595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).