4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide

C26H35N3O6S2 — CID 43939489

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 43939489) has the molecular formula C26H35N3O6S2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 43939489
• Molecular Formula: C26H35N3O6S2
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.20
• IUPAC Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C26H35N3O6S2/c1-6-35-16-13-29-23-18-19(2)17-20(3)24(23)36-26(29)27-25(30)21-7-9-22(10-8-21)37(31,32)28(11-14-33-4)12-15-34-5/h7-10,17-18H,6,11-16H2,1-5H3/b27-26-
• InChIKey: DSWXALFBFZNNAW-RQZHXJHFSA-N
• XLogP: 3.38
• TPSA: 99.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	3.38
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-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide (CID 43939489) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2c(C)cc(C)cc21.

What is the InChIKey of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is DSWXALFBFZNNAW-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H35N3O6S2/c1-6-35-16-13-29-23-18-19(2)17-20(3)24(23)36-26(29)27-25(30)21-7-9-22(10-8-21)37(31,32)28(11-14-33-4)12-15-34-5/h7-10,17-18H,6,11-16H2,1-5H3/b27-26-.

What are the key properties of 4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?

4-[bis(2-methoxyethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 549.72 g/mol, XLogP of 3.38, 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-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 43939489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).