(4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate

C24H19F3N2O4S — CID 24656890

IUPAC(4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
SMILESCCC(=O)c1ccc(OC(=O)/C=C/c2csc(N(C(C)=O)c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C24H19F3N2O4S/c1-3-21(31)16-7-10-20(11-8-16)33-22(32)12-9-18-14-34-23(28-18)29(15(2)30)19-6-4-5-17(13-19)24(25,26)27/h4-14H,3H2,1-2H3/b12-9+
InChIKeyOZIYFJINCSKWJI-FMIVXFBMSA-N
MW488.49 g/mol
LogP6.06
Rot. Bonds7

About (4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate

(4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate (PubChem CID 24656890) has the molecular formula C24H19F3N2O4S and a molecular weight of 488.49 g/mol. Its IUPAC name is (4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
PubChem CID24656890
Molecular FormulaC24H19F3N2O4S
Molecular Weight488.49 g/mol
Exact Mass488.10
IUPAC Name(4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
SMILESCCC(=O)c1ccc(OC(=O)/C=C/c2csc(N(C(C)=O)c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C24H19F3N2O4S/c1-3-21(31)16-7-10-20(11-8-16)33-22(32)12-9-18-14-34-23(28-18)29(15(2)30)19-6-4-5-17(13-19)24(25,26)27/h4-14H,3H2,1-2H3/b12-9+
InChIKeyOZIYFJINCSKWJI-FMIVXFBMSA-N
XLogP6.06
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
CID 24656471
(4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
CID 24656467
(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-pentan-3-ylprop-2-enamide
CID 18290514
N-[4-[(E)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9180134
(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide
CID 166214639
3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide
CID 24513280
3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide
CID 3684425
N-(3-methylphenyl)-N-[4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide
CID 16611297
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 3-methoxybenzoate
CID 16522192
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl 2,6-difluorobenzoate
CID 16523289
[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl thiophene-2-carboxylate
CID 16524116
(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2666962

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate?
The IUPAC name of (4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate (CID 24656890) is (4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate.
What is the SMILES notation for (4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate?
The canonical SMILES for (4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate is CCC(=O)c1ccc(OC(=O)/C=C/c2csc(N(C(C)=O)c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of (4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate?
The InChIKey is OZIYFJINCSKWJI-FMIVXFBMSA-N. The full InChI is InChI=1S/C24H19F3N2O4S/c1-3-21(31)16-7-10-20(11-8-16)33-22(32)12-9-18-14-34-23(28-18)29(15(2)30)19-6-4-5-17(13-19)24(25,26)27/h4-14H,3H2,1-2H3/b12-9+.
What are the key properties of (4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate?
(4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate has a molecular weight of 488.49 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate is sourced from PubChem (CID 24656890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).