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

C16H17BrN2O4S — CID 1498168

IUPAC(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCOc1cc(OC)c(/C=C2/SC(N3CCOCC3)=NC2=O)cc1Br
InChIInChI=1S/C16H17BrN2O4S/c1-21-12-9-13(22-2)11(17)7-10(12)8-14-15(20)18-16(24-14)19-3-5-23-6-4-19/h7-9H,3-6H2,1-2H3/b14-8+
InChIKeyUXNCAHMBKISMEU-RIYZIHGNSA-N
MW413.29 g/mol
LogP2.77
Rot. Bonds3

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

(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (PubChem CID 1498168) has the molecular formula C16H17BrN2O4S and a molecular weight of 413.29 g/mol. Its IUPAC name is (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
PubChem CID1498168
Molecular FormulaC16H17BrN2O4S
Molecular Weight413.29 g/mol
Exact Mass412.01
IUPAC Name(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
SMILESCOc1cc(OC)c(/C=C2/SC(N3CCOCC3)=NC2=O)cc1Br
InChIInChI=1S/C16H17BrN2O4S/c1-21-12-9-13(22-2)11(17)7-10(12)8-14-15(20)18-16(24-14)19-3-5-23-6-4-19/h7-9H,3-6H2,1-2H3/b14-8+
InChIKeyUXNCAHMBKISMEU-RIYZIHGNSA-N
XLogP2.77
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
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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Related Compounds

5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 2878536
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 704633
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 3509279
(5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 988958
(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1498167
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 1346914
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 985001
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 5214441
(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 700490
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 700488
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 1401714
(5E)-5-[(1,3-dimethylpyrazol-4-yl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 19589380

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one (CID 1498168) is (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is COc1cc(OC)c(/C=C2/SC(N3CCOCC3)=NC2=O)cc1Br.
What is the InChIKey of (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is UXNCAHMBKISMEU-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H17BrN2O4S/c1-21-12-9-13(22-2)11(17)7-10(12)8-14-15(20)18-16(24-14)19-3-5-23-6-4-19/h7-9H,3-6H2,1-2H3/b14-8+.
What are the key properties of (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one?
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 413.29 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 1498168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).