2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile

C22H14F3N5O2S — CID 67834494

IUPAC2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile
SMILESCCOCC1(c2ccc(-c3nc4cc(C(F)(F)F)ccc4s3)cc2O)N=C(C#N)C(C#N)=N1
InChIInChI=1S/C22H14F3N5O2S/c1-2-32-11-21(29-16(9-26)17(10-27)30-21)14-5-3-12(7-18(14)31)20-28-15-8-13(22(23,24)25)4-6-19(15)33-20/h3-8,31H,2,11H2,1H3
InChIKeyMGSGVTSBBQMZFU-UHFFFAOYSA-N
MW469.45 g/mol
LogP4.82
Rot. Bonds5

About 2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile

2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile (PubChem CID 67834494) has the molecular formula C22H14F3N5O2S and a molecular weight of 469.45 g/mol. Its IUPAC name is 2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile
PubChem CID67834494
Molecular FormulaC22H14F3N5O2S
Molecular Weight469.45 g/mol
Exact Mass469.08
IUPAC Name2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile
SMILESCCOCC1(c2ccc(-c3nc4cc(C(F)(F)F)ccc4s3)cc2O)N=C(C#N)C(C#N)=N1
InChIInChI=1S/C22H14F3N5O2S/c1-2-32-11-21(29-16(9-26)17(10-27)30-21)14-5-3-12(7-18(14)31)20-28-15-8-13(22(23,24)25)4-6-19(15)33-20/h3-8,31H,2,11H2,1H3
InChIKeyMGSGVTSBBQMZFU-UHFFFAOYSA-N
XLogP4.82
TPSA114.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile (CID 67834494) is 2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile is CCOCC1(c2ccc(-c3nc4cc(C(F)(F)F)ccc4s3)cc2O)N=C(C#N)C(C#N)=N1.
What is the InChIKey of 2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile?
The InChIKey is MGSGVTSBBQMZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O2S/c1-2-32-11-21(29-16(9-26)17(10-27)30-21)14-5-3-12(7-18(14)31)20-28-15-8-13(22(23,24)25)4-6-19(15)33-20/h3-8,31H,2,11H2,1H3.
What are the key properties of 2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile?
2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile has a molecular weight of 469.45 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-2-[2-hydroxy-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 67834494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).