(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one

C16H18FN3O3S — CID 70951020

IUPAC(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1cc(F)ccc1O
InChIInChI=1S/C16H18FN3O3S/c17-12-1-2-13(22)11(9-12)10-14-15(23)18-16(24-14)20-5-3-19(4-6-20)7-8-21/h1-2,9-10,21-22H,3-8H2/b14-10-
InChIKeyUQAFTVLXOIOPPY-UVTDQMKNSA-N
MW351.40 g/mol
LogP1.11
Rot. Bonds3

About (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one

(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 70951020) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID70951020
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1cc(F)ccc1O
InChIInChI=1S/C16H18FN3O3S/c17-12-1-2-13(22)11(9-12)10-14-15(23)18-16(24-14)20-5-3-19(4-6-20)7-8-21/h1-2,9-10,21-22H,3-8H2/b14-10-
InChIKeyUQAFTVLXOIOPPY-UVTDQMKNSA-N
XLogP1.11
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 70951020) is (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1cc(F)ccc1O.
What is the InChIKey of (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is UQAFTVLXOIOPPY-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c17-12-1-2-13(22)11(9-12)10-14-15(23)18-16(24-14)20-5-3-19(4-6-20)7-8-21/h1-2,9-10,21-22H,3-8H2/b14-10-.
What are the key properties of (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 351.40 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 70951020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).