5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol

C25H23F3N2O2S — CID 143065629

IUPAC5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol
SMILESC=CO.Cc1c(-c2ncc(-c3ccc(OCC(F)(F)F)c(C#N)c3)s2)ccc2c1CCC2C
InChIInChI=1S/C23H19F3N2OS.C2H4O/c1-13-3-5-18-14(2)19(7-6-17(13)18)22-28-11-21(30-22)15-4-8-20(16(9-15)10-27)29-12-23(24,25)26;1-2-3/h4,6-9,11,13H,3,5,12H2,1-2H3;2-3H,1H2
InChIKeyOVKZHOOIKVQDOI-UHFFFAOYSA-N
MW472.53 g/mol
LogP7.34
Rot. Bonds4

About 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol

5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol (PubChem CID 143065629) has the molecular formula C25H23F3N2O2S and a molecular weight of 472.53 g/mol. Its IUPAC name is 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol.

Molecular Properties

Compound Name5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol
PubChem CID143065629
Molecular FormulaC25H23F3N2O2S
Molecular Weight472.53 g/mol
Exact Mass472.14
IUPAC Name5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol
SMILESC=CO.Cc1c(-c2ncc(-c3ccc(OCC(F)(F)F)c(C#N)c3)s2)ccc2c1CCC2C
InChIInChI=1S/C23H19F3N2OS.C2H4O/c1-13-3-5-18-14(2)19(7-6-17(13)18)22-28-11-21(30-22)15-4-8-20(16(9-15)10-27)29-12-23(24,25)26;1-2-3/h4,6-9,11,13H,3,5,12H2,1-2H3;2-3H,1H2
InChIKeyOVKZHOOIKVQDOI-UHFFFAOYSA-N
XLogP7.34
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol?
The IUPAC name of 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol (CID 143065629) is 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol.
What is the SMILES notation for 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol?
The canonical SMILES for 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol is C=CO.Cc1c(-c2ncc(-c3ccc(OCC(F)(F)F)c(C#N)c3)s2)ccc2c1CCC2C.
What is the InChIKey of 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol?
The InChIKey is OVKZHOOIKVQDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2OS.C2H4O/c1-13-3-5-18-14(2)19(7-6-17(13)18)22-28-11-21(30-22)15-4-8-20(16(9-15)10-27)29-12-23(24,25)26;1-2-3/h4,6-9,11,13H,3,5,12H2,1-2H3;2-3H,1H2.
What are the key properties of 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol?
5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol has a molecular weight of 472.53 g/mol, XLogP of 7.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,4-dimethyl-2,3-dihydro-1H-inden-5-yl)-1,3-thiazol-5-yl]-2-(2,2,2-trifluoroethoxy)benzonitrile;ethenol is sourced from PubChem (CID 143065629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).