2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one

C21H18F3N3O3S — CID 4619613

IUPAC2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
SMILESCC(=O)N1CCN(C2=NC(=O)C(=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1
InChIInChI=1S/C21H18F3N3O3S/c1-13(28)26-7-9-27(10-8-26)20-25-19(29)18(31-20)12-16-5-6-17(30-16)14-3-2-4-15(11-14)21(22,23)24/h2-6,11-12H,7-10H2,1H3
InChIKeyAZHUARHLUJEDRI-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.10
Rot. Bonds2

About 2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one

2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 4619613) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
PubChem CID4619613
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
SMILESCC(=O)N1CCN(C2=NC(=O)C(=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1
InChIInChI=1S/C21H18F3N3O3S/c1-13(28)26-7-9-27(10-8-26)20-25-19(29)18(31-20)12-16-5-6-17(30-16)14-3-2-4-15(11-14)21(22,23)24/h2-6,11-12H,7-10H2,1H3
InChIKeyAZHUARHLUJEDRI-UHFFFAOYSA-N
XLogP4.10
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (CID 4619613) is 2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one is CC(=O)N1CCN(C2=NC(=O)C(=Cc3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is AZHUARHLUJEDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-13(28)26-7-9-27(10-8-26)20-25-19(29)18(31-20)12-16-5-6-17(30-16)14-3-2-4-15(11-14)21(22,23)24/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?
2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 449.45 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4619613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).