4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C29H33N3O5S2 — CID 43939454

About 4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 43939454) has the molecular formula C29H33N3O5S2 and a molecular weight of 567.73 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 43939454
• Molecular Formula: C29H33N3O5S2
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.19
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2cccc(OCC)c21
• InChI: InChI=1S/C29H33N3O5S2/c1-4-31(21-22-11-8-7-9-12-22)39(34,35)24-17-15-23(16-18-24)28(33)30-29-32(19-20-36-5-2)27-25(37-6-3)13-10-14-26(27)38-29/h7-18H,4-6,19-21H2,1-3H3/b30-29-
• InChIKey: CYGSJDUPXKQOMW-FLWNBWAVSA-N
• XLogP: 5.09
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 43939454) is 4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2cccc(OCC)c21.

What is the InChIKey of 4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is CYGSJDUPXKQOMW-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H33N3O5S2/c1-4-31(21-22-11-8-7-9-12-22)39(34,35)24-17-15-23(16-18-24)28(33)30-29-32(19-20-36-5-2)27-25(37-6-3)13-10-14-26(27)38-29/h7-18H,4-6,19-21H2,1-3H3/b30-29-.

What are the key properties of 4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 567.73 g/mol, XLogP of 5.09, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43939454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).