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

C26H31N3O7S2 — CID 43946840

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

methyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 43946840) has the molecular formula C26H31N3O7S2 and a molecular weight of 561.68 g/mol. Its IUPAC name is methyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate
• PubChem CID: 43946840
• Molecular Formula: C26H31N3O7S2
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.16
• IUPAC Name: methyl 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)OC)ccc21
• InChI: InChI=1S/C26H31N3O7S2/c1-4-35-15-13-29-22-12-9-19(25(31)34-3)16-23(22)37-26(29)27-24(30)18-7-10-21(11-8-18)38(32,33)28(2)17-20-6-5-14-36-20/h7-12,16,20H,4-6,13-15,17H2,1-3H3/b27-26-
• InChIKey: SWVAIEKTHIRINL-RQZHXJHFSA-N
• XLogP: 3.07
• TPSA: 116.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	3.07
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 methyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate?

The IUPAC name of methyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate (CID 43946840) is methyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate.

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

The canonical SMILES for methyl 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)OC)ccc21.

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

The InChIKey is SWVAIEKTHIRINL-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H31N3O7S2/c1-4-35-15-13-29-22-12-9-19(25(31)34-3)16-23(22)37-26(29)27-24(30)18-7-10-21(11-8-18)38(32,33)28(2)17-20-6-5-14-36-20/h7-12,16,20H,4-6,13-15,17H2,1-3H3/b27-26-.

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

methyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 561.68 g/mol, XLogP of 3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-(2-ethoxyethyl)-2-[4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 43946840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).