5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one

C14H13BrFN3O2S — CID 68638732

IUPAC5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCN2)SC1=Cc1cc(Br)c(F)cc1O
InChIInChI=1S/C14H13BrFN3O2S/c15-9-5-8(11(20)7-10(9)16)6-12-13(21)18-14(22-12)19-4-2-1-3-17-19/h5-7,17,20H,1-4H2
InChIKeyYHLYXMIJDHIACE-UHFFFAOYSA-N
MW386.25 g/mol
LogP2.86
Rot. Bonds1

About 5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one

5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one (PubChem CID 68638732) has the molecular formula C14H13BrFN3O2S and a molecular weight of 386.25 g/mol. Its IUPAC name is 5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one
PubChem CID68638732
Molecular FormulaC14H13BrFN3O2S
Molecular Weight386.25 g/mol
Exact Mass384.99
IUPAC Name5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCN2)SC1=Cc1cc(Br)c(F)cc1O
InChIInChI=1S/C14H13BrFN3O2S/c15-9-5-8(11(20)7-10(9)16)6-12-13(21)18-14(22-12)19-4-2-1-3-17-19/h5-7,17,20H,1-4H2
InChIKeyYHLYXMIJDHIACE-UHFFFAOYSA-N
XLogP2.86
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one?
The IUPAC name of 5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one (CID 68638732) is 5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for 5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one is O=C1N=C(N2CCCCN2)SC1=Cc1cc(Br)c(F)cc1O.
What is the InChIKey of 5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one?
The InChIKey is YHLYXMIJDHIACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3O2S/c15-9-5-8(11(20)7-10(9)16)6-12-13(21)18-14(22-12)19-4-2-1-3-17-19/h5-7,17,20H,1-4H2.
What are the key properties of 5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one?
5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one has a molecular weight of 386.25 g/mol, XLogP of 2.86, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 68638732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).