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

C21H20FN3O2S — CID 17129558

IUPAC(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccc(F)cc3)CC2)S/C1=C/c1ccc(O)cc1
InChIInChI=1S/C21H20FN3O2S/c22-17-5-1-16(2-6-17)14-24-9-11-25(12-10-24)21-23-20(27)19(28-21)13-15-3-7-18(26)8-4-15/h1-8,13,26H,9-12,14H2/b19-13+
InChIKeyLJMABELPNXEOFV-CPNJWEJPSA-N
MW397.48 g/mol
LogP3.32
Rot. Bonds3

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

(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 17129558) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is (5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID17129558
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC Name(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccc(F)cc3)CC2)S/C1=C/c1ccc(O)cc1
InChIInChI=1S/C21H20FN3O2S/c22-17-5-1-16(2-6-17)14-24-9-11-25(12-10-24)21-23-20(27)19(28-21)13-15-3-7-18(26)8-4-15/h1-8,13,26H,9-12,14H2/b19-13+
InChIKeyLJMABELPNXEOFV-CPNJWEJPSA-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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Related Compounds

(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 17129561
2-(4-ethylpiperazin-1-yl)-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one
CID 3900496
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
CID 6036841
(5E)-2-(azepan-1-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 695230
(5Z)-5-[(1,5-dimethylpyrazol-4-yl)methylidene]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3-thiazol-4-one
CID 19617061
2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one
CID 69015563
2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 71965517
5-[(4-fluorophenyl)methylidene]-2-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-one
CID 71833611
(5E)-5-[(4-fluorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 17129549
2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 69017461
2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one
CID 69013973
(5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 21369718

Frequently Asked Questions

What is the IUPAC name of (5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one (CID 17129558) is (5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN(Cc3ccc(F)cc3)CC2)S/C1=C/c1ccc(O)cc1.
What is the InChIKey of (5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is LJMABELPNXEOFV-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c22-17-5-1-16(2-6-17)14-24-9-11-25(12-10-24)21-23-20(27)19(28-21)13-15-3-7-18(26)8-4-15/h1-8,13,26H,9-12,14H2/b19-13+.
What are the key properties of (5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-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 (5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 17129558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).