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

C21H19F3N4O3S — CID 58397537

IUPAC4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
SMILESCOCCCC(=O)c1ccc2c(c1)nc(Nc1nc3cc(OC(F)(F)F)ccc3s1)n2C
InChIInChI=1S/C21H19F3N4O3S/c1-28-16-7-5-12(17(29)4-3-9-30-2)10-14(16)25-19(28)27-20-26-15-11-13(31-21(22,23)24)6-8-18(15)32-20/h5-8,10-11H,3-4,9H2,1-2H3,(H,25,26,27)
InChIKeyDRPVYCZBDRPXPS-UHFFFAOYSA-N
MW464.47 g/mol
LogP5.43
Rot. Bonds8

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

4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (PubChem CID 58397537) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is 4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
PubChem CID58397537
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Name4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
SMILESCOCCCC(=O)c1ccc2c(c1)nc(Nc1nc3cc(OC(F)(F)F)ccc3s1)n2C
InChIInChI=1S/C21H19F3N4O3S/c1-28-16-7-5-12(17(29)4-3-9-30-2)10-14(16)25-19(28)27-20-26-15-11-13(31-21(22,23)24)6-8-18(15)32-20/h5-8,10-11H,3-4,9H2,1-2H3,(H,25,26,27)
InChIKeyDRPVYCZBDRPXPS-UHFFFAOYSA-N
XLogP5.43
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
The IUPAC name of 4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one (CID 58397537) is 4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one.
What is the SMILES notation for 4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
The canonical SMILES for 4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is COCCCC(=O)c1ccc2c(c1)nc(Nc1nc3cc(OC(F)(F)F)ccc3s1)n2C.
What is the InChIKey of 4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
The InChIKey is DRPVYCZBDRPXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-28-16-7-5-12(17(29)4-3-9-30-2)10-14(16)25-19(28)27-20-26-15-11-13(31-21(22,23)24)6-8-18(15)32-20/h5-8,10-11H,3-4,9H2,1-2H3,(H,25,26,27).
What are the key properties of 4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one?
4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one has a molecular weight of 464.47 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[1-methyl-2-[[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one is sourced from PubChem (CID 58397537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).