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

C21H19F3N4O3S — CID 58397413

IUPAC4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
SMILESCC(O)CCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C21H19F3N4O3S/c1-11(29)3-8-17(30)12-4-7-16-15(9-12)25-19(28(16)2)27-20-26-14-6-5-13(10-18(14)32-20)31-21(22,23)24/h4-7,9-11,29H,3,8H2,1-2H3,(H,25,26,27)
InChIKeyQVFIXTNUZSJNBB-UHFFFAOYSA-N
MW464.47 g/mol
LogP5.17
Rot. Bonds7

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

4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (PubChem CID 58397413) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is 4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
PubChem CID58397413
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Name4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one
SMILESCC(O)CCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C
InChIInChI=1S/C21H19F3N4O3S/c1-11(29)3-8-17(30)12-4-7-16-15(9-12)25-19(28(16)2)27-20-26-14-6-5-13(10-18(14)32-20)31-21(22,23)24/h4-7,9-11,29H,3,8H2,1-2H3,(H,25,26,27)
InChIKeyQVFIXTNUZSJNBB-UHFFFAOYSA-N
XLogP5.17
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.47
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The IUPAC name of 4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one (CID 58397413) is 4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one.
What is the SMILES notation for 4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The canonical SMILES for 4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is CC(O)CCC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(OC(F)(F)F)cc3s1)n2C.
What is the InChIKey of 4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
The InChIKey is QVFIXTNUZSJNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-11(29)3-8-17(30)12-4-7-16-15(9-12)25-19(28(16)2)27-20-26-14-6-5-13(10-18(14)32-20)31-21(22,23)24/h4-7,9-11,29H,3,8H2,1-2H3,(H,25,26,27).
What are the key properties of 4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one?
4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one has a molecular weight of 464.47 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]pentan-1-one is sourced from PubChem (CID 58397413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).