(5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one

C17H11Br2NO3S — CID 171983299

IUPAC(5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C\c3cc(Br)c(O)c(Br)c3O)S2)cc1
InChIInChI=1S/C17H11Br2NO3S/c1-8-2-4-9(5-3-8)17-20-16(23)12(24-17)7-10-6-11(18)15(22)13(19)14(10)21/h2-7,21-22H,1H3/b12-7+
InChIKeyVAGJFSBVJNYKPL-KPKJPENVSA-N
MW469.15 g/mol
LogP4.99
Rot. Bonds2

About (5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one

(5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (PubChem CID 171983299) has the molecular formula C17H11Br2NO3S and a molecular weight of 469.15 g/mol. Its IUPAC name is (5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
PubChem CID171983299
Molecular FormulaC17H11Br2NO3S
Molecular Weight469.15 g/mol
Exact Mass466.88
IUPAC Name(5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C\c3cc(Br)c(O)c(Br)c3O)S2)cc1
InChIInChI=1S/C17H11Br2NO3S/c1-8-2-4-9(5-3-8)17-20-16(23)12(24-17)7-10-6-11(18)15(22)13(19)14(10)21/h2-7,21-22H,1H3/b12-7+
InChIKeyVAGJFSBVJNYKPL-KPKJPENVSA-N
XLogP4.99
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.15
LogP ≤ 54.99
H-Bond Donors ≤ 52
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-[(2-hydroxy-3-methylphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 6259127
(5Z)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 19617457
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 996194
(5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane
CID 143842472
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 5411248
(5Z)-2-amino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6296555
2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3146363
5-[(2-methylphenyl)methylidene]-2-phenyl-1,3-thiazol-4-one
CID 175143349
(5Z)-5-(anthracen-9-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 26368017
2-[(5Z)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126267748
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 2253206
(5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 2243818

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one (CID 171983299) is (5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is Cc1ccc(C2=NC(=O)/C(=C\c3cc(Br)c(O)c(Br)c3O)S2)cc1.
What is the InChIKey of (5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
The InChIKey is VAGJFSBVJNYKPL-KPKJPENVSA-N. The full InChI is InChI=1S/C17H11Br2NO3S/c1-8-2-4-9(5-3-8)17-20-16(23)12(24-17)7-10-6-11(18)15(22)13(19)14(10)21/h2-7,21-22H,1H3/b12-7+.
What are the key properties of (5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one?
(5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one has a molecular weight of 469.15 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 171983299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).