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

C28H29N3O6S2 — CID 4163435

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

ethyl 2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 4163435) has the molecular formula C28H29N3O6S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is ethyl 2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
• PubChem CID: 4163435
• Molecular Formula: C28H29N3O6S2
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.15
• IUPAC Name: ethyl 2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CC)c3ccccc3)cc1)n2CCOC
• InChI: InChI=1S/C28H29N3O6S2/c1-4-31(22-9-7-6-8-10-22)39(34,35)23-14-11-20(12-15-23)26(32)29-28-30(17-18-36-3)24-16-13-21(19-25(24)38-28)27(33)37-5-2/h6-16,19H,4-5,17-18H2,1-3H3/b29-28-
• InChIKey: XWRVUHDGOAMVOE-ZIADKAODSA-N
• XLogP: 4.48
• TPSA: 107.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 4163435) is ethyl 2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)N(CC)c3ccccc3)cc1)n2CCOC.

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

The InChIKey is XWRVUHDGOAMVOE-ZIADKAODSA-N. The full InChI is InChI=1S/C28H29N3O6S2/c1-4-31(22-9-7-6-8-10-22)39(34,35)23-14-11-20(12-15-23)26(32)29-28-30(17-18-36-3)24-16-13-21(19-25(24)38-28)27(33)37-5-2/h6-16,19H,4-5,17-18H2,1-3H3/b29-28-.

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

ethyl 2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 567.69 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4163435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).