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

C17H20FN3O3S — CID 143842359

IUPAC(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one
SMILESCC1CN(CCO)CCN1C1=NC(=O)/C(=C/c2cc(F)ccc2O)S1
InChIInChI=1S/C17H20FN3O3S/c1-11-10-20(6-7-22)4-5-21(11)17-19-16(24)15(25-17)9-12-8-13(18)2-3-14(12)23/h2-3,8-9,11,22-23H,4-7,10H2,1H3/b15-9-
InChIKeyULCJWFVVEKJDSD-DHDCSXOGSA-N
MW365.43 g/mol
LogP1.50
Rot. Bonds3

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

(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 143842359) has the molecular formula C17H20FN3O3S and a molecular weight of 365.43 g/mol. Its IUPAC name is (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one
PubChem CID143842359
Molecular FormulaC17H20FN3O3S
Molecular Weight365.43 g/mol
Exact Mass365.12
IUPAC Name(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one
SMILESCC1CN(CCO)CCN1C1=NC(=O)/C(=C/c2cc(F)ccc2O)S1
InChIInChI=1S/C17H20FN3O3S/c1-11-10-20(6-7-22)4-5-21(11)17-19-16(24)15(25-17)9-12-8-13(18)2-3-14(12)23/h2-3,8-9,11,22-23H,4-7,10H2,1H3/b15-9-
InChIKeyULCJWFVVEKJDSD-DHDCSXOGSA-N
XLogP1.50
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.50
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)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one (CID 143842359) is (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one is CC1CN(CCO)CCN1C1=NC(=O)/C(=C/c2cc(F)ccc2O)S1.
What is the InChIKey of (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is ULCJWFVVEKJDSD-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H20FN3O3S/c1-11-10-20(6-7-22)4-5-21(11)17-19-16(24)15(25-17)9-12-8-13(18)2-3-14(12)23/h2-3,8-9,11,22-23H,4-7,10H2,1H3/b15-9-.
What are the key properties of (5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one?
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 365.43 g/mol, XLogP of 1.50, 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)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 143842359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).