4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile

C23H20ClF3N2OS — CID 59296127

IUPAC4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCOc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H20ClF3N2OS/c1-2-3-4-20-21(11-12-30-18-10-7-16(14-28)19(24)13-18)31-22(29-20)15-5-8-17(9-6-15)23(25,26)27/h5-10,13H,2-4,11-12H2,1H3
InChIKeyDIODQKBYAKWPMN-UHFFFAOYSA-N
MW464.94 g/mol
LogP7.32
Rot. Bonds8

About 4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile

4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile (PubChem CID 59296127) has the molecular formula C23H20ClF3N2OS and a molecular weight of 464.94 g/mol. Its IUPAC name is 4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile
PubChem CID59296127
Molecular FormulaC23H20ClF3N2OS
Molecular Weight464.94 g/mol
Exact Mass464.09
IUPAC Name4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile
SMILESCCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCOc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H20ClF3N2OS/c1-2-3-4-20-21(11-12-30-18-10-7-16(14-28)19(24)13-18)31-22(29-20)15-5-8-17(9-6-15)23(25,26)27/h5-10,13H,2-4,11-12H2,1H3
InChIKeyDIODQKBYAKWPMN-UHFFFAOYSA-N
XLogP7.32
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.94
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile?
The IUPAC name of 4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile (CID 59296127) is 4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile?
The canonical SMILES for 4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile is CCCCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCOc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile?
The InChIKey is DIODQKBYAKWPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2OS/c1-2-3-4-20-21(11-12-30-18-10-7-16(14-28)19(24)13-18)31-22(29-20)15-5-8-17(9-6-15)23(25,26)27/h5-10,13H,2-4,11-12H2,1H3.
What are the key properties of 4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile?
4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile has a molecular weight of 464.94 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]-2-chlorobenzonitrile is sourced from PubChem (CID 59296127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).