N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide

C19H18N4O4S3 — CID 3624695

About N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide

N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide (PubChem CID 3624695) has the molecular formula C19H18N4O4S3 and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
• PubChem CID: 3624695
• Molecular Formula: C19H18N4O4S3
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.05
• IUPAC Name: N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C19H18N4O4S3/c1-2-27-8-7-23-15-6-4-13(30(20,25)26)10-17(15)29-19(23)22-18(24)12-3-5-14-16(9-12)28-11-21-14/h3-6,9-11H,2,7-8H2,1H3,(H2,20,25,26)/b22-19-
• InChIKey: LUZNZPVQPWXFCK-QOCHGBHMSA-N
• XLogP: 2.74
• TPSA: 116.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide (CID 3624695) is N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide is CCOCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide?

The InChIKey is LUZNZPVQPWXFCK-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H18N4O4S3/c1-2-27-8-7-23-15-6-4-13(30(20,25)26)10-17(15)29-19(23)22-18(24)12-3-5-14-16(9-12)28-11-21-14/h3-6,9-11H,2,7-8H2,1H3,(H2,20,25,26)/b22-19-.

What are the key properties of N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide?

N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 3624695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).