3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile

C17H9ClF3N3S — CID 156506524

IUPAC3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C17H9ClF3N3S/c18-13-5-10(8-22)4-11(6-13)15-9-25-16(24-15)23-14-3-1-2-12(7-14)17(19,20)21/h1-7,9H,(H,23,24)
InChIKeySMMMWFOKRIJKLR-UHFFFAOYSA-N
MW379.79 g/mol
LogP6.10
Rot. Bonds3

About 3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile

3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile (PubChem CID 156506524) has the molecular formula C17H9ClF3N3S and a molecular weight of 379.79 g/mol. Its IUPAC name is 3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile
PubChem CID156506524
Molecular FormulaC17H9ClF3N3S
Molecular Weight379.79 g/mol
Exact Mass379.02
IUPAC Name3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C17H9ClF3N3S/c18-13-5-10(8-22)4-11(6-13)15-9-25-16(24-15)23-14-3-1-2-12(7-14)17(19,20)21/h1-7,9H,(H,23,24)
InChIKeySMMMWFOKRIJKLR-UHFFFAOYSA-N
XLogP6.10
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.79
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44789502
4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 2249396
4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 162457285
4-[3-(dimethylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156517729
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chlorophenyl)-1,3-thiazol-2-amine
CID 118708822
N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 18507812
ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
3-[[4-(3-cyanophenyl)-1,3-thiazol-2-yl]amino]benzoic acid
CID 156518211
4-(1H-inden-5-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 159049155
1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide
CID 156517790
carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156795672
N-[3,5-bis(trifluoromethyl)phenyl]-4-naphthalen-2-yl-1,3-thiazol-2-amine
CID 2803721

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile (CID 156506524) is 3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile is N#Cc1cc(Cl)cc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is SMMMWFOKRIJKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF3N3S/c18-13-5-10(8-22)4-11(6-13)15-9-25-16(24-15)23-14-3-1-2-12(7-14)17(19,20)21/h1-7,9H,(H,23,24).
What are the key properties of 3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile?
3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 379.79 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 156506524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).