4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C24H30ClN3O6S2 — CID 3576950

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 3576950) has the molecular formula C24H30ClN3O6S2 and a molecular weight of 556.11 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 3576950
• Molecular Formula: C24H30ClN3O6S2
• Molecular Weight: 556.11 g/mol
• Exact Mass: 555.13
• IUPAC Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cc(Cl)ccc21
• InChI: InChI=1S/C24H30ClN3O6S2/c1-4-34-16-13-28-21-10-7-19(25)17-22(21)35-24(28)26-23(29)18-5-8-20(9-6-18)36(30,31)27(11-14-32-2)12-15-33-3/h5-10,17H,4,11-16H2,1-3H3/b26-24-
• InChIKey: GWMTWIFEHMOMHX-LCUIJRPUSA-N
• XLogP: 3.42
• TPSA: 99.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.11
LogP ≤ 5	3.42
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-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 3576950) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cc(Cl)ccc21.

What is the InChIKey of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is GWMTWIFEHMOMHX-LCUIJRPUSA-N. The full InChI is InChI=1S/C24H30ClN3O6S2/c1-4-34-16-13-28-21-10-7-19(25)17-22(21)35-24(28)26-23(29)18-5-8-20(9-6-18)36(30,31)27(11-14-32-2)12-15-33-3/h5-10,17H,4,11-16H2,1-3H3/b26-24-.

What are the key properties of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?

4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 556.11 g/mol, XLogP of 3.42, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 3576950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).