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

C20H21F4N3O2S — CID 55661910

IUPAC(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCCCCN(CC(F)(F)F)C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C20H21F4N3O2S/c1-3-4-11-26(13-20(22,23)24)18(29)10-9-15-12-30-19(25-15)27(14(2)28)17-8-6-5-7-16(17)21/h5-10,12H,3-4,11,13H2,1-2H3/b10-9+
InChIKeyVWLGSWKZJCUHDY-MDZDMXLPSA-N
MW443.47 g/mol
LogP5.17
Rot. Bonds8

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

(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide (PubChem CID 55661910) has the molecular formula C20H21F4N3O2S and a molecular weight of 443.47 g/mol. Its IUPAC name is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
PubChem CID55661910
Molecular FormulaC20H21F4N3O2S
Molecular Weight443.47 g/mol
Exact Mass443.13
IUPAC Name(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide
SMILESCCCCN(CC(F)(F)F)C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1
InChIInChI=1S/C20H21F4N3O2S/c1-3-4-11-26(13-20(22,23)24)18(29)10-9-15-12-30-19(25-15)27(14(2)28)17-8-6-5-7-16(17)21/h5-10,12H,3-4,11,13H2,1-2H3/b10-9+
InChIKeyVWLGSWKZJCUHDY-MDZDMXLPSA-N
XLogP5.17
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide (CID 55661910) is (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide is CCCCN(CC(F)(F)F)C(=O)/C=C/c1csc(N(C(C)=O)c2ccccc2F)n1.
What is the InChIKey of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
The InChIKey is VWLGSWKZJCUHDY-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H21F4N3O2S/c1-3-4-11-26(13-20(22,23)24)18(29)10-9-15-12-30-19(25-15)27(14(2)28)17-8-6-5-7-16(17)21/h5-10,12H,3-4,11,13H2,1-2H3/b10-9+.
What are the key properties of (E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide?
(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]-N-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide has a molecular weight of 443.47 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 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-butyl-N-(2,2,2-trifluoroethyl)prop-2-enamide is sourced from PubChem (CID 55661910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).