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

C19H16BrNO3S — CID 996194

IUPAC(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCCOc1cc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc(Br)c1O
InChIInChI=1S/C19H16BrNO3S/c1-3-24-15-9-12(8-14(20)17(15)22)10-16-18(23)21-19(25-16)13-6-4-11(2)5-7-13/h4-10,22H,3H2,1-2H3/b16-10+
InChIKeyULQISRFUZCJJGB-MHWRWJLKSA-N
MW418.31 g/mol
LogP4.92
Rot. Bonds4

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

(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (PubChem CID 996194) has the molecular formula C19H16BrNO3S and a molecular weight of 418.31 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
PubChem CID996194
Molecular FormulaC19H16BrNO3S
Molecular Weight418.31 g/mol
Exact Mass417.00
IUPAC Name(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCCOc1cc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc(Br)c1O
InChIInChI=1S/C19H16BrNO3S/c1-3-24-15-9-12(8-14(20)17(15)22)10-16-18(23)21-19(25-16)13-6-4-11(2)5-7-13/h4-10,22H,3H2,1-2H3/b16-10+
InChIKeyULQISRFUZCJJGB-MHWRWJLKSA-N
XLogP4.92
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 54.92
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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Related Compounds

(5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 171983299
2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-benzothiophen-3-one
CID 2860257
(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205755
ethyl (2S)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 40853295
(5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one
CID 1369204
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 19617457
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 5411248
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 6614570
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126140553
methyl (2S)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210014
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414214
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1351076

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (CID 996194) is (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is CCOc1cc(/C=C2/SC(c3ccc(C)cc3)=NC2=O)cc(Br)c1O.
What is the InChIKey of (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The InChIKey is ULQISRFUZCJJGB-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H16BrNO3S/c1-3-24-15-9-12(8-14(20)17(15)22)10-16-18(23)21-19(25-16)13-6-4-11(2)5-7-13/h4-10,22H,3H2,1-2H3/b16-10+.
What are the key properties of (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one has a molecular weight of 418.31 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 996194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).