2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone

C20H24N4O3S — CID 159563671

About 2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone

2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone (PubChem CID 159563671) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone
• PubChem CID: 159563671
• Molecular Formula: C20H24N4O3S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.16
• IUPAC Name: 2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone
• SMILES: CC1CCc2nc(Nc3nc4cc(C(=O)COCCO)ccc4n3C)sc2C1
• InChI: InChI=1S/C20H24N4O3S/c1-12-3-5-14-18(9-12)28-20(22-14)23-19-21-15-10-13(4-6-16(15)24(19)2)17(26)11-27-8-7-25/h4,6,10,12,25H,3,5,7-9,11H2,1-2H3,(H,21,22,23)
• InChIKey: NMQIZUUTPMHTTI-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
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 2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone?

The IUPAC name of 2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone (CID 159563671) is 2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone.

What is the SMILES notation for 2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone?

The canonical SMILES for 2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone is CC1CCc2nc(Nc3nc4cc(C(=O)COCCO)ccc4n3C)sc2C1.

What is the InChIKey of 2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone?

The InChIKey is NMQIZUUTPMHTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-12-3-5-14-18(9-12)28-20(22-14)23-19-21-15-10-13(4-6-16(15)24(19)2)17(26)11-27-8-7-25/h4,6,10,12,25H,3,5,7-9,11H2,1-2H3,(H,21,22,23).

What are the key properties of 2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone?

2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone has a molecular weight of 400.50 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxyethoxy)-1-[1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazol-5-yl]ethanone is sourced from PubChem (CID 159563671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).