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

C14H12F2N2O2S — CID 68637488

IUPAC5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)SC1=Cc1cc(F)c(F)cc1O
InChIInChI=1S/C14H12F2N2O2S/c15-9-5-8(11(19)7-10(9)16)6-12-13(20)17-14(21-12)18-3-1-2-4-18/h5-7,19H,1-4H2
InChIKeyPOGGLPXLJFKQHX-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.74
Rot. Bonds1

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

5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 68637488) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.32 g/mol. Its IUPAC name is 5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID68637488
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.32 g/mol
Exact Mass310.06
IUPAC Name5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)SC1=Cc1cc(F)c(F)cc1O
InChIInChI=1S/C14H12F2N2O2S/c15-9-5-8(11(19)7-10(9)16)6-12-13(20)17-14(21-12)18-3-1-2-4-18/h5-7,19H,1-4H2
InChIKeyPOGGLPXLJFKQHX-UHFFFAOYSA-N
XLogP2.74
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 68637488) is 5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCC2)SC1=Cc1cc(F)c(F)cc1O.
What is the InChIKey of 5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is POGGLPXLJFKQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c15-9-5-8(11(19)7-10(9)16)6-12-13(20)17-14(21-12)18-3-1-2-4-18/h5-7,19H,1-4H2.
What are the key properties of 5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 310.32 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 68637488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).