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

C21H18F4N4O3S — CID 58397406

IUPAC1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one
SMILESCC(O)CCC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2cc1F
InChIInChI=1S/C21H18F4N4O3S/c1-10(30)3-6-17(31)12-8-15-16(9-13(12)22)29(2)19(26-15)28-20-27-14-5-4-11(7-18(14)33-20)32-21(23,24)25/h4-5,7-10,30H,3,6H2,1-2H3,(H,26,27,28)
InChIKeyFROSSEQLCOBZRZ-UHFFFAOYSA-N
MW482.46 g/mol
LogP5.31
Rot. Bonds7

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

1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one (PubChem CID 58397406) has the molecular formula C21H18F4N4O3S and a molecular weight of 482.46 g/mol. Its IUPAC name is 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one.

Molecular Properties

Compound Name1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one
PubChem CID58397406
Molecular FormulaC21H18F4N4O3S
Molecular Weight482.46 g/mol
Exact Mass482.10
IUPAC Name1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one
SMILESCC(O)CCC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2cc1F
InChIInChI=1S/C21H18F4N4O3S/c1-10(30)3-6-17(31)12-8-15-16(9-13(12)22)29(2)19(26-15)28-20-27-14-5-4-11(7-18(14)33-20)32-21(23,24)25/h4-5,7-10,30H,3,6H2,1-2H3,(H,26,27,28)
InChIKeyFROSSEQLCOBZRZ-UHFFFAOYSA-N
XLogP5.31
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one?
The IUPAC name of 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one (CID 58397406) is 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one.
What is the SMILES notation for 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one?
The canonical SMILES for 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one is CC(O)CCC(=O)c1cc2nc(Nc3nc4ccc(OC(F)(F)F)cc4s3)n(C)c2cc1F.
What is the InChIKey of 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one?
The InChIKey is FROSSEQLCOBZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O3S/c1-10(30)3-6-17(31)12-8-15-16(9-13(12)22)29(2)19(26-15)28-20-27-14-5-4-11(7-18(14)33-20)32-21(23,24)25/h4-5,7-10,30H,3,6H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one?
1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one has a molecular weight of 482.46 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-fluoro-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-4-hydroxypentan-1-one is sourced from PubChem (CID 58397406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).