4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one

C22H21F3N4O2S2 — CID 58397457

About 4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one

4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (PubChem CID 58397457) has the molecular formula C22H21F3N4O2S2 and a molecular weight of 494.56 g/mol. Its IUPAC name is 4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
• PubChem CID: 58397457
• Molecular Formula: C22H21F3N4O2S2
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.11
• IUPAC Name: 4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
• SMILES: CCSCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
• InChI: InChI=1S/C22H21F3N4O2S2/c1-3-32-10-4-5-18(30)13-6-9-17-16(11-13)26-20(29(17)2)28-21-27-15-8-7-14(12-19(15)33-21)31-22(23,24)25/h6-9,11-12H,3-5,10H2,1-2H3,(H,26,27,28)
• InChIKey: IWBBPDLGROWTBR-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	6.54
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 4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?

The IUPAC name of 4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (CID 58397457) is 4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.

What is the SMILES notation for 4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?

The canonical SMILES for 4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is CCSCCCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.

What is the InChIKey of 4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?

The InChIKey is IWBBPDLGROWTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S2/c1-3-32-10-4-5-18(30)13-6-9-17-16(11-13)26-20(29(17)2)28-21-27-15-8-7-14(12-19(15)33-21)31-22(23,24)25/h6-9,11-12H,3-5,10H2,1-2H3,(H,26,27,28).

What are the key properties of 4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?

4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one has a molecular weight of 494.56 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is sourced from PubChem (CID 58397457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).