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

C21H18F3N3O3S — CID 6165963

IUPAC(5E)-2-(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(=C\c3ccc(-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/b18-12+
InChIKeyAZHUARHLUJEDRI-LDADJPATSA-N
MW449.45 g/mol
LogP4.10
Rot. Bonds2

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

(5E)-2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 6165963) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is (5E)-2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
PubChem CID6165963
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name(5E)-2-(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(=C\c3ccc(-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/b18-12+
InChIKeyAZHUARHLUJEDRI-LDADJPATSA-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 (5E)-2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (CID 6165963) is (5E)-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 (5E)-2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-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(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1.
What is the InChIKey of (5E)-2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is AZHUARHLUJEDRI-LDADJPATSA-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/b18-12+.
What are the key properties of (5E)-2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?
(5E)-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 (5E)-2-(4-acetylpiperazin-1-yl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 6165963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).