(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide

C22H17F4N3O2S — CID 55794456

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)NC(c2ccccc2)C(F)(F)F)cs1)c1ccccc1F
InChIInChI=1S/C22H17F4N3O2S/c1-14(30)29(18-10-6-5-9-17(18)23)21-27-16(13-32-21)11-12-19(31)28-20(22(24,25)26)15-7-3-2-4-8-15/h2-13,20H,1H3,(H,28,31)/b12-11+
InChIKeySWHCVZSUACTSGE-VAWYXSNFSA-N
MW463.46 g/mol
LogP5.40
Rot. Bonds6

About (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide (PubChem CID 55794456) has the molecular formula C22H17F4N3O2S and a molecular weight of 463.46 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
PubChem CID55794456
Molecular FormulaC22H17F4N3O2S
Molecular Weight463.46 g/mol
Exact Mass463.10
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide
SMILESCC(=O)N(c1nc(/C=C/C(=O)NC(c2ccccc2)C(F)(F)F)cs1)c1ccccc1F
InChIInChI=1S/C22H17F4N3O2S/c1-14(30)29(18-10-6-5-9-17(18)23)21-27-16(13-32-21)11-12-19(31)28-20(22(24,25)26)15-7-3-2-4-8-15/h2-13,20H,1H3,(H,28,31)/b12-11+
InChIKeySWHCVZSUACTSGE-VAWYXSNFSA-N
XLogP5.40
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1,1-diphenylpropan-2-yl)prop-2-enamide
CID 55589046
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(1-phenylbutyl)prop-2-enamide
CID 46813468
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 46522203
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 3852304
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-prop-2-ynylprop-2-enamide
CID 78792207
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-bromophenyl)prop-2-enamide
CID 26536780
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-chlorophenyl)prop-2-enamide
CID 26574932
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-cyanophenyl)prop-2-enamide
CID 26700401
3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)prop-2-enamide
CID 78771834
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)prop-2-enamide
CID 26877373
4-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]-N-tert-butylbenzamide
CID 38255152
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(3,5-dimethoxyphenyl)prop-2-enamide
CID 26408374

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide (CID 55794456) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide is CC(=O)N(c1nc(/C=C/C(=O)NC(c2ccccc2)C(F)(F)F)cs1)c1ccccc1F.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide?
The InChIKey is SWHCVZSUACTSGE-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H17F4N3O2S/c1-14(30)29(18-10-6-5-9-17(18)23)21-27-16(13-32-21)11-12-19(31)28-20(22(24,25)26)15-7-3-2-4-8-15/h2-13,20H,1H3,(H,28,31)/b12-11+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide has a molecular weight of 463.46 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 55794456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).