3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide

C22H17F3N4O3S — CID 24513280

IUPAC3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)Nc2cccc(C(N)=O)c2)cs1
InChIInChI=1S/C22H17F3N4O3S/c1-13(30)29(18-7-3-5-15(11-18)22(23,24)25)21-28-17(12-33-21)8-9-19(31)27-16-6-2-4-14(10-16)20(26)32/h2-12H,1H3,(H2,26,32)(H,27,31)/b9-8+
InChIKeySVGXIMGHXQIBIQ-CMDGGOBGSA-N
MW474.46 g/mol
LogP4.60
Rot. Bonds6

About 3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide

3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide (PubChem CID 24513280) has the molecular formula C22H17F3N4O3S and a molecular weight of 474.46 g/mol. Its IUPAC name is 3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound Name3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide
PubChem CID24513280
Molecular FormulaC22H17F3N4O3S
Molecular Weight474.46 g/mol
Exact Mass474.10
IUPAC Name3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide
SMILESCC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)Nc2cccc(C(N)=O)c2)cs1
InChIInChI=1S/C22H17F3N4O3S/c1-13(30)29(18-7-3-5-15(11-18)22(23,24)25)21-28-17(12-33-21)8-9-19(31)27-16-6-2-4-14(10-16)20(26)32/h2-12H,1H3,(H2,26,32)(H,27,31)/b9-8+
InChIKeySVGXIMGHXQIBIQ-CMDGGOBGSA-N
XLogP4.60
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-pentan-3-ylprop-2-enamide
CID 18290514
3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-(2-benzylphenyl)prop-2-enamide
CID 3684425
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(3-iodophenyl)prop-2-enamide
CID 26517555
(4-fluorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
CID 24656471
(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-N-cyclobutyl-N-methylprop-2-enamide
CID 166214639
(4-chlorophenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
CID 24656467
(4-propanoylphenyl) (E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoate
CID 24656890
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 9204035
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
CID 26699998
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3-cyanophenyl)prop-2-enamide
CID 26727834
3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 78758975

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide?
The IUPAC name of 3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide (CID 24513280) is 3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide.
What is the SMILES notation for 3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide?
The canonical SMILES for 3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide is CC(=O)N(c1cccc(C(F)(F)F)c1)c1nc(/C=C/C(=O)Nc2cccc(C(N)=O)c2)cs1.
What is the InChIKey of 3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide?
The InChIKey is SVGXIMGHXQIBIQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H17F3N4O3S/c1-13(30)29(18-7-3-5-15(11-18)22(23,24)25)21-28-17(12-33-21)8-9-19(31)27-16-6-2-4-14(10-16)20(26)32/h2-12H,1H3,(H2,26,32)(H,27,31)/b9-8+.
What are the key properties of 3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide?
3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide has a molecular weight of 474.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[2-[N-acetyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 24513280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).