(5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

C20H24F3N3O3S — CID 11711931

IUPAC(5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCN(C)CC3)=NC2=O)ccc1OCCCC(F)(F)F
InChIInChI=1S/C20H24F3N3O3S/c1-25-7-9-26(10-8-25)19-24-18(27)17(30-19)13-14-4-5-15(16(12-14)28-2)29-11-3-6-20(21,22)23/h4-5,12-13H,3,6-11H2,1-2H3/b17-13+
InChIKeyGXNWBCHCFGUUKD-GHRIWEEISA-N
MW443.49 g/mol
LogP3.63
Rot. Bonds6

About (5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

(5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 11711931) has the molecular formula C20H24F3N3O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID11711931
Molecular FormulaC20H24F3N3O3S
Molecular Weight443.49 g/mol
Exact Mass443.15
IUPAC Name(5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2/SC(N3CCN(C)CC3)=NC2=O)ccc1OCCCC(F)(F)F
InChIInChI=1S/C20H24F3N3O3S/c1-25-7-9-26(10-8-25)19-24-18(27)17(30-19)13-14-4-5-15(16(12-14)28-2)29-11-3-6-20(21,22)23/h4-5,12-13H,3,6-11H2,1-2H3/b17-13+
InChIKeyGXNWBCHCFGUUKD-GHRIWEEISA-N
XLogP3.63
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 11711931) is (5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is COc1cc(/C=C2/SC(N3CCN(C)CC3)=NC2=O)ccc1OCCCC(F)(F)F.
What is the InChIKey of (5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is GXNWBCHCFGUUKD-GHRIWEEISA-N. The full InChI is InChI=1S/C20H24F3N3O3S/c1-25-7-9-26(10-8-25)19-24-18(27)17(30-19)13-14-4-5-15(16(12-14)28-2)29-11-3-6-20(21,22)23/h4-5,12-13H,3,6-11H2,1-2H3/b17-13+.
What are the key properties of (5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 443.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 11711931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).