1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one

C22H22ClFN4O2S — CID 58397434

About 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one (PubChem CID 58397434) has the molecular formula C22H22ClFN4O2S and a molecular weight of 460.96 g/mol. Its IUPAC name is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one.

Molecular Properties

• Compound Name: 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one
• PubChem CID: 58397434
• Molecular Formula: C22H22ClFN4O2S
• Molecular Weight: 460.96 g/mol
• Exact Mass: 460.11
• IUPAC Name: 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one
• SMILES: Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)CCCOCCCF)ccc21
• InChI: InChI=1S/C22H22ClFN4O2S/c1-28-18-8-5-14(19(29)4-2-10-30-11-3-9-24)12-17(18)25-21(28)27-22-26-16-7-6-15(23)13-20(16)31-22/h5-8,12-13H,2-4,9-11H2,1H3,(H,25,26,27)
• InChIKey: ZEJIWMXYHYVPEI-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.96
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one?

The IUPAC name of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one (CID 58397434) is 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one.

What is the SMILES notation for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one?

The canonical SMILES for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one is Cn1c(Nc2nc3ccc(Cl)cc3s2)nc2cc(C(=O)CCCOCCCF)ccc21.

What is the InChIKey of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one?

The InChIKey is ZEJIWMXYHYVPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2S/c1-28-18-8-5-14(19(29)4-2-10-30-11-3-9-24)12-17(18)25-21(28)27-22-26-16-7-6-15(23)13-20(16)31-22/h5-8,12-13H,2-4,9-11H2,1H3,(H,25,26,27).

What are the key properties of 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one?

1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one has a molecular weight of 460.96 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-1-methylbenzimidazol-5-yl]-4-(3-fluoropropoxy)butan-1-one is sourced from PubChem (CID 58397434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).