(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C20H15F3N2O2S — CID 146205772

IUPAC(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESC/C(=C\c1ccc(O)c(C(F)(F)F)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H15F3N2O2S/c1-12(9-13-7-8-17(26)15(10-13)20(21,22)23)18(27)25-19-24-16(11-28-19)14-5-3-2-4-6-14/h2-11,26H,1H3,(H,24,25,27)/b12-9+
InChIKeyIQOKGZLBPFKEOZ-FMIVXFBMSA-N
MW404.41 g/mol
LogP5.58
Rot. Bonds4

About (E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 146205772) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is (E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID146205772
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Name(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESC/C(=C\c1ccc(O)c(C(F)(F)F)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C20H15F3N2O2S/c1-12(9-13-7-8-17(26)15(10-13)20(21,22)23)18(27)25-19-24-16(11-28-19)14-5-3-2-4-6-14/h2-11,26H,1H3,(H,24,25,27)/b12-9+
InChIKeyIQOKGZLBPFKEOZ-FMIVXFBMSA-N
XLogP5.58
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(4-hydroxy-3-phenylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190240
(E)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190091
(E)-3-(3,4-dimethoxyphenyl)-2-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 108769745
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
(Z)-3-(2-fluoro-4-hydroxyphenyl)-2-(methylamino)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146215730
3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid
CID 146190237
2,2,3,3,4,4,5,5-octafluoro-N-(4-phenyl-1,3-thiazol-2-yl)pentanamide
CID 5087587
N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 118630380
N-[[4-iodo-3-(trifluoromethyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577579
(E)-3-(2-bromo-3,4-dihydroxyphenyl)-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 146190015
(Z)-4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-methyl-4-oxobut-2-enoic acid
CID 7223548
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(trifluoromethyl)benzamide
CID 26249519

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 146205772) is (E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is C/C(=C\c1ccc(O)c(C(F)(F)F)c1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is IQOKGZLBPFKEOZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c1-12(9-13-7-8-17(26)15(10-13)20(21,22)23)18(27)25-19-24-16(11-28-19)14-5-3-2-4-6-14/h2-11,26H,1H3,(H,24,25,27)/b12-9+.
What are the key properties of (E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 404.41 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 146205772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).