2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile

C19H8F3N5O2S — CID 57017173

IUPAC2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile
SMILESN#Cc1nc(-c2ccc(Oc3nc4ccc(OC(F)(F)F)cc4s3)cc2)[nH]c1C#N
InChIInChI=1S/C19H8F3N5O2S/c20-19(21,22)29-12-5-6-13-16(7-12)30-18(27-13)28-11-3-1-10(2-4-11)17-25-14(8-23)15(9-24)26-17/h1-7H,(H,25,26)
InChIKeyXOEICHUHIGHTKG-UHFFFAOYSA-N
MW427.37 g/mol
LogP5.12
Rot. Bonds4

About 2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile

2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile (PubChem CID 57017173) has the molecular formula C19H8F3N5O2S and a molecular weight of 427.37 g/mol. Its IUPAC name is 2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile
PubChem CID57017173
Molecular FormulaC19H8F3N5O2S
Molecular Weight427.37 g/mol
Exact Mass427.04
IUPAC Name2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile
SMILESN#Cc1nc(-c2ccc(Oc3nc4ccc(OC(F)(F)F)cc4s3)cc2)[nH]c1C#N
InChIInChI=1S/C19H8F3N5O2S/c20-19(21,22)29-12-5-6-13-16(7-12)30-18(27-13)28-11-3-1-10(2-4-11)17-25-14(8-23)15(9-24)26-17/h1-7H,(H,25,26)
InChIKeyXOEICHUHIGHTKG-UHFFFAOYSA-N
XLogP5.12
TPSA107.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile (CID 57017173) is 2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile is N#Cc1nc(-c2ccc(Oc3nc4ccc(OC(F)(F)F)cc4s3)cc2)[nH]c1C#N.
What is the InChIKey of 2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile?
The InChIKey is XOEICHUHIGHTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F3N5O2S/c20-19(21,22)29-12-5-6-13-16(7-12)30-18(27-13)28-11-3-1-10(2-4-11)17-25-14(8-23)15(9-24)26-17/h1-7H,(H,25,26).
What are the key properties of 2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile?
2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile has a molecular weight of 427.37 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxy]phenyl]-1H-imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 57017173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).