3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C22H19F3N2OS — CID 5151766

IUPAC3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCc1cc(C)c(-c2csc(NC(=O)C=Cc3cccc(C(F)(F)F)c3)n2)cc1C
InChIInChI=1S/C22H19F3N2OS/c1-13-9-15(3)18(10-14(13)2)19-12-29-21(26-19)27-20(28)8-7-16-5-4-6-17(11-16)22(23,24)25/h4-12H,1-3H3,(H,26,27,28)
InChIKeyKJFLVCXIQQCXEX-UHFFFAOYSA-N
MW416.47 g/mol
LogP6.41
Rot. Bonds4

About 3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 5151766) has the molecular formula C22H19F3N2OS and a molecular weight of 416.47 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID5151766
Molecular FormulaC22H19F3N2OS
Molecular Weight416.47 g/mol
Exact Mass416.12
IUPAC Name3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCc1cc(C)c(-c2csc(NC(=O)C=Cc3cccc(C(F)(F)F)c3)n2)cc1C
InChIInChI=1S/C22H19F3N2OS/c1-13-9-15(3)18(10-14(13)2)19-12-29-21(26-19)27-20(28)8-7-16-5-4-6-17(11-16)22(23,24)25/h4-12H,1-3H3,(H,26,27,28)
InChIKeyKJFLVCXIQQCXEX-UHFFFAOYSA-N
XLogP6.41
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2120614
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 26687032
N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875130
(E)-N-(2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 875131
2-(trifluoromethyl)-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4857176
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 4815640
(E)-3-(3-bromophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7948149
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 5071825
(E)-N-(2,6-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18808995
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 6186113
N-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 5253857

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 5151766) is 3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is Cc1cc(C)c(-c2csc(NC(=O)C=Cc3cccc(C(F)(F)F)c3)n2)cc1C.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is KJFLVCXIQQCXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2OS/c1-13-9-15(3)18(10-14(13)2)19-12-29-21(26-19)27-20(28)8-7-16-5-4-6-17(11-16)22(23,24)25/h4-12H,1-3H3,(H,26,27,28).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 416.47 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 5151766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).