5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one

C15H15FN2O3S — CID 68628170

IUPAC5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCC[C@@H]2CO)SC1=Cc1ccc(F)cc1O
InChIInChI=1S/C15H15FN2O3S/c16-10-4-3-9(12(20)7-10)6-13-14(21)17-15(22-13)18-5-1-2-11(18)8-19/h3-4,6-7,11,19-20H,1-2,5,8H2/t11-/m1/s1
InChIKeyBOONHJRUMQEYEP-LLVKDONJSA-N
MW322.36 g/mol
LogP1.96
Rot. Bonds2

About 5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one

5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one (PubChem CID 68628170) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is 5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one
PubChem CID68628170
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCC[C@@H]2CO)SC1=Cc1ccc(F)cc1O
InChIInChI=1S/C15H15FN2O3S/c16-10-4-3-9(12(20)7-10)6-13-14(21)17-15(22-13)18-5-1-2-11(18)8-19/h3-4,6-7,11,19-20H,1-2,5,8H2/t11-/m1/s1
InChIKeyBOONHJRUMQEYEP-LLVKDONJSA-N
XLogP1.96
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
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

(5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;ethane
CID 143842439
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-[4-(2-hydroxyethyl)-2-methylpiperazin-1-yl]-1,3-thiazol-4-one
CID 143842359
(5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 87522323
5-fluoro-2-[2-(hydroxymethyl)piperidin-1-yl]benzaldehyde
CID 61407533
(5E)-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one
CID 11512431
(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 17129561
[5-fluoro-2-[(Z)-[2-(3-hydroxydiazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] pyrrolidine-1-carboxylate
CID 89160609
[1-(6-fluoro-1H-benzimidazol-2-yl)azepan-2-yl]methanol
CID 103295426
(5Z)-2-(diazinan-1-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;methyl 3,4,5-triacetyloxy-6-[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenoxy]oxane-2-carboxylate
CID 159323471
tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate
CID 143842334
[(2R)-1-(3-fluorophenyl)pyrrolidin-2-yl]methanol
CID 173099689
(5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 70951054

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of 5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one (CID 68628170) is 5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for 5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCC[C@@H]2CO)SC1=Cc1ccc(F)cc1O.
What is the InChIKey of 5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one?
The InChIKey is BOONHJRUMQEYEP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c16-10-4-3-9(12(20)7-10)6-13-14(21)17-15(22-13)18-5-1-2-11(18)8-19/h3-4,6-7,11,19-20H,1-2,5,8H2/t11-/m1/s1.
What are the key properties of 5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one?
5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one has a molecular weight of 322.36 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 68628170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).