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

C14H13BrN2O3S — CID 985001

IUPAC(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)S/C1=C/c1cc(Br)ccc1O
InChIInChI=1S/C14H13BrN2O3S/c15-10-1-2-11(18)9(7-10)8-12-13(19)16-14(21-12)17-3-5-20-6-4-17/h1-2,7-8,18H,3-6H2/b12-8+
InChIKeyFRFURELFSGGJTG-XYOKQWHBSA-N
MW369.24 g/mol
LogP2.46
Rot. Bonds1

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

(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 985001) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID985001
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC Name(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCOCC2)S/C1=C/c1cc(Br)ccc1O
InChIInChI=1S/C14H13BrN2O3S/c15-10-1-2-11(18)9(7-10)8-12-13(19)16-14(21-12)17-3-5-20-6-4-17/h1-2,7-8,18H,3-6H2/b12-8+
InChIKeyFRFURELFSGGJTG-XYOKQWHBSA-N
XLogP2.46
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
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 (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 985001) is (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is O=C1N=C(N2CCOCC2)S/C1=C/c1cc(Br)ccc1O.
What is the InChIKey of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is FRFURELFSGGJTG-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c15-10-1-2-11(18)9(7-10)8-12-13(19)16-14(21-12)17-3-5-20-6-4-17/h1-2,7-8,18H,3-6H2/b12-8+.
What are the key properties of (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 369.24 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 985001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).