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

C27H27N3O6S2 — CID 4183345

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

methyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 4183345) has the molecular formula C27H27N3O6S2 and a molecular weight of 553.66 g/mol. Its IUPAC name is methyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4183345
• Molecular Formula: C27H27N3O6S2
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.13
• IUPAC Name: methyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(C(=O)OC)ccc21
• InChI: InChI=1S/C27H27N3O6S2/c1-29(18-19-7-5-4-6-8-19)38(33,34)22-12-9-20(10-13-22)25(31)28-27-30(15-16-35-2)23-14-11-21(26(32)36-3)17-24(23)37-27/h4-14,17H,15-16,18H2,1-3H3/b28-27-
• InChIKey: QFFZVLSBIYTBPJ-DQSJHHFOSA-N
• XLogP: 3.70
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 4183345) is methyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for methyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(C(=O)OC)ccc21.

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

The InChIKey is QFFZVLSBIYTBPJ-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O6S2/c1-29(18-19-7-5-4-6-8-19)38(33,34)22-12-9-20(10-13-22)25(31)28-27-30(15-16-35-2)23-14-11-21(26(32)36-3)17-24(23)37-27/h4-14,17H,15-16,18H2,1-3H3/b28-27-.

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

methyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4183345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).