ethyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate

C27H33N3O7S2 — CID 43946838

About ethyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 43946838) has the molecular formula C27H33N3O7S2 and a molecular weight of 575.71 g/mol. Its IUPAC name is ethyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 43946838
• Molecular Formula: C27H33N3O7S2
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.18
• IUPAC Name: ethyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)sc2cc(C(=O)OCC)ccc21
• InChI: InChI=1S/C27H33N3O7S2/c1-4-35-16-14-30-23-13-10-20(26(32)36-5-2)17-24(23)38-27(30)28-25(31)19-8-11-22(12-9-19)39(33,34)29(3)18-21-7-6-15-37-21/h8-13,17,21H,4-7,14-16,18H2,1-3H3/b28-27-
• InChIKey: UUOGROZTSRLUQA-DQSJHHFOSA-N
• XLogP: 3.46
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate (CID 43946838) is ethyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for ethyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)CC3CCCO3)cc2)sc2cc(C(=O)OCC)ccc21.

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

The InChIKey is UUOGROZTSRLUQA-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H33N3O7S2/c1-4-35-16-14-30-23-13-10-20(26(32)36-5-2)17-24(23)38-27(30)28-25(31)19-8-11-22(12-9-19)39(33,34)29(3)18-21-7-6-15-37-21/h8-13,17,21H,4-7,14-16,18H2,1-3H3/b28-27-.

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

ethyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 575.71 g/mol, XLogP of 3.46, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43946838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).