ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

C26H31N3O7S2 — CID 4196231

About ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate

ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 4196231) has the molecular formula C26H31N3O7S2 and a molecular weight of 561.68 g/mol. Its IUPAC name is ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4196231
• Molecular Formula: C26H31N3O7S2
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.16
• IUPAC Name: ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2CC(=O)OCC)cc1
• InChI: InChI=1S/C26H31N3O7S2/c1-5-8-15-28(4)38(33,34)20-12-9-18(10-13-20)24(31)27-26-29(17-23(30)35-6-2)21-14-11-19(16-22(21)37-26)25(32)36-7-3/h9-14,16H,5-8,15,17H2,1-4H3/b27-26-
• InChIKey: DEKTXMDFZXYVLK-RQZHXJHFSA-N
• XLogP: 3.60
• TPSA: 124.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The IUPAC name of ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 4196231) is ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

What is the SMILES notation for ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The canonical SMILES for ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OCC)ccc3n2CC(=O)OCC)cc1.

What is the InChIKey of ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

The InChIKey is DEKTXMDFZXYVLK-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H31N3O7S2/c1-5-8-15-28(4)38(33,34)20-12-9-18(10-13-20)24(31)27-26-29(17-23(30)35-6-2)21-14-11-19(16-22(21)37-26)25(32)36-7-3/h9-14,16H,5-8,15,17H2,1-4H3/b27-26-.

What are the key properties of ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate?

ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 561.68 g/mol, XLogP of 3.60, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4196231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).