methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

C27H27N3O6S2 — CID 5067551

About methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 5067551) has the molecular formula C27H27N3O6S2 and a molecular weight of 553.66 g/mol. Its IUPAC name is methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 5067551
• Molecular Formula: C27H27N3O6S2
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.13
• IUPAC Name: methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CC)c3ccccc3)cc1)n2CC(=O)OC
• InChI: InChI=1S/C27H27N3O6S2/c1-4-30(20-9-7-6-8-10-20)38(33,34)22-14-11-19(12-15-22)26(32)28-27-29(18-25(31)35-3)23-16-13-21(36-5-2)17-24(23)37-27/h6-17H,4-5,18H2,1-3H3/b28-27-
• InChIKey: IMQBVNMFBLKRDE-DQSJHHFOSA-N
• XLogP: 4.23
• 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	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 5067551) is methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CC)c3ccccc3)cc1)n2CC(=O)OC.

What is the InChIKey of methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is IMQBVNMFBLKRDE-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O6S2/c1-4-30(20-9-7-6-8-10-20)38(33,34)22-14-11-19(12-15-22)26(32)28-27-29(18-25(31)35-3)23-16-13-21(36-5-2)17-24(23)37-27/h6-17H,4-5,18H2,1-3H3/b28-27-.

What are the key properties of methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate?

methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 553.66 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 5067551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).