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

C26H35N3O4S2 — CID 2158782

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 2158782) has the molecular formula C26H35N3O4S2 and a molecular weight of 517.72 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 2158782
• Molecular Formula: C26H35N3O4S2
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.21
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)n(CC)c12
• InChI: InChI=1S/C26H35N3O4S2/c1-7-29-24-22(33-8-2)10-9-11-23(24)34-26(29)27-25(30)20-12-14-21(15-13-20)35(31,32)28(16-18(3)4)17-19(5)6/h9-15,18-19H,7-8,16-17H2,1-6H3/b27-26-
• InChIKey: JAPIRTPAERCQIC-RQZHXJHFSA-N
• XLogP: 5.17
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 2158782) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)n(CC)c12.

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

The InChIKey is JAPIRTPAERCQIC-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H35N3O4S2/c1-7-29-24-22(33-8-2)10-9-11-23(24)34-26(29)27-25(30)20-12-14-21(15-13-20)35(31,32)28(16-18(3)4)17-19(5)6/h9-15,18-19H,7-8,16-17H2,1-6H3/b27-26-.

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

4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 517.72 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 2158782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).