2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

C21H20FN3O2S — CID 71961748

IUPAC2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccc(F)cc3)CC2)SC1=Cc1cccc(O)c1
InChIInChI=1S/C21H20FN3O2S/c22-17-6-4-15(5-7-17)14-24-8-10-25(11-9-24)21-23-20(27)19(28-21)13-16-2-1-3-18(26)12-16/h1-7,12-13,26H,8-11,14H2
InChIKeySWMDYGXCPFATRP-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.32
Rot. Bonds3

About 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one

2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 71961748) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID71961748
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccc(F)cc3)CC2)SC1=Cc1cccc(O)c1
InChIInChI=1S/C21H20FN3O2S/c22-17-6-4-15(5-7-17)14-24-8-10-25(11-9-24)21-23-20(27)19(28-21)13-16-2-1-3-18(26)12-16/h1-7,12-13,26H,8-11,14H2
InChIKeySWMDYGXCPFATRP-UHFFFAOYSA-N
XLogP3.32
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
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-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 71961748) is 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN(Cc3ccc(F)cc3)CC2)SC1=Cc1cccc(O)c1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is SWMDYGXCPFATRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-17-6-4-15(5-7-17)14-24-8-10-25(11-9-24)21-23-20(27)19(28-21)13-16-2-1-3-18(26)12-16/h1-7,12-13,26H,8-11,14H2.
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 397.48 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 71961748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).