4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide

C29H33N3O6S2 — CID 43979397

About 4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide

4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 43979397) has the molecular formula C29H33N3O6S2 and a molecular weight of 583.73 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 43979397
• Molecular Formula: C29H33N3O6S2
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.18
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C29H33N3O6S2/c1-5-31(20-21-10-8-7-9-11-21)40(34,35)23-14-12-22(13-15-23)28(33)30-29-32(16-17-38-6-2)24-18-25(36-3)26(37-4)19-27(24)39-29/h7-15,18-19H,5-6,16-17,20H2,1-4H3/b30-29-
• InChIKey: QIRWLYTWZHFLBJ-FLWNBWAVSA-N
• XLogP: 4.71
• TPSA: 99.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide (CID 43979397) is 4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2cc(OC)c(OC)cc21.

What is the InChIKey of 4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is QIRWLYTWZHFLBJ-FLWNBWAVSA-N. The full InChI is InChI=1S/C29H33N3O6S2/c1-5-31(20-21-10-8-7-9-11-21)40(34,35)23-14-12-22(13-15-23)28(33)30-29-32(16-17-38-6-2)24-18-25(36-3)26(37-4)19-27(24)39-29/h7-15,18-19H,5-6,16-17,20H2,1-4H3/b30-29-.

What are the key properties of 4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide?

4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 583.73 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43979397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).