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

C24H29N3O6S2 — CID 4060293

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

methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 4060293) has the molecular formula C24H29N3O6S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4060293
• Molecular Formula: C24H29N3O6S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.15
• IUPAC Name: methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CCOC)cc1
• InChI: InChI=1S/C24H29N3O6S2/c1-5-6-13-26(2)35(30,31)19-10-7-17(8-11-19)22(28)25-24-27(14-15-32-3)20-12-9-18(23(29)33-4)16-21(20)34-24/h7-12,16H,5-6,13-15H2,1-4H3/b25-24-
• InChIKey: FLTXTBMLAJATAH-IZHYLOQSSA-N
• XLogP: 3.30
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 4060293) is methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is CCCCN(C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2CCOC)cc1.

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

The InChIKey is FLTXTBMLAJATAH-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O6S2/c1-5-6-13-26(2)35(30,31)19-10-7-17(8-11-19)22(28)25-24-27(14-15-32-3)20-12-9-18(23(29)33-4)16-21(20)34-24/h7-12,16H,5-6,13-15H2,1-4H3/b25-24-.

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

methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 519.65 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4060293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).