N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide

C26H27N3O5S2 — CID 40888516

About N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide

N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide (PubChem CID 40888516) has the molecular formula C26H27N3O5S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 40888516
• Molecular Formula: C26H27N3O5S2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.14
• IUPAC Name: N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide
• SMILES: CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n(CCOC)c12
• InChI: InChI=1S/C26H27N3O5S2/c1-4-34-22-11-8-12-23-24(22)29(17-18-33-3)26(35-23)27-25(30)19-13-15-21(16-14-19)36(31,32)28(2)20-9-6-5-7-10-20/h5-16H,4,17-18H2,1-3H3/b27-26-
• InChIKey: HVNCVQBRNITWDV-RQZHXJHFSA-N
• XLogP: 4.31
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide?

The IUPAC name of N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide (CID 40888516) is N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide.

What is the SMILES notation for N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide?

The canonical SMILES for N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide is CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)n(CCOC)c12.

What is the InChIKey of N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide?

The InChIKey is HVNCVQBRNITWDV-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H27N3O5S2/c1-4-34-22-11-8-12-23-24(22)29(17-18-33-3)26(35-23)27-25(30)19-13-15-21(16-14-19)36(31,32)28(2)20-9-6-5-7-10-20/h5-16H,4,17-18H2,1-3H3/b27-26-.

What are the key properties of N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide?

N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide has a molecular weight of 525.65 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 40888516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).