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

C28H27N3O7S2 — CID 5192592

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

ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 5192592) has the molecular formula C28H27N3O7S2 and a molecular weight of 581.67 g/mol. Its IUPAC name is ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 5192592
• Molecular Formula: C28H27N3O7S2
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.13
• IUPAC Name: ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1)n2CC(=O)OC
• InChI: InChI=1S/C28H27N3O7S2/c1-4-38-27(34)21-12-15-23-24(16-21)39-28(31(23)18-25(32)37-3)29-26(33)20-10-13-22(14-11-20)40(35,36)30(2)17-19-8-6-5-7-9-19/h5-16H,4,17-18H2,1-3H3/b29-28-
• InChIKey: LUOOSXAQTHDIOE-ZIADKAODSA-N
• XLogP: 3.61
• TPSA: 124.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate (CID 5192592) is ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(C)Cc3ccccc3)cc1)n2CC(=O)OC.

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

The InChIKey is LUOOSXAQTHDIOE-ZIADKAODSA-N. The full InChI is InChI=1S/C28H27N3O7S2/c1-4-38-27(34)21-12-15-23-24(16-21)39-28(31(23)18-25(32)37-3)29-26(33)20-10-13-22(14-11-20)40(35,36)30(2)17-19-8-6-5-7-9-19/h5-16H,4,17-18H2,1-3H3/b29-28-.

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

ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 581.67 g/mol, XLogP of 3.61, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5192592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).