(5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane

C13H12Br2FNO2S2 — CID 143842472

IUPAC(5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane
SMILESCC.CSC1=NC(=O)/C(=C/c2cc(Br)c(F)c(Br)c2O)S1
InChIInChI=1S/C11H6Br2FNO2S2.C2H6/c1-18-11-15-10(17)6(19-11)3-4-2-5(12)8(14)7(13)9(4)16;1-2/h2-3,16H,1H3;1-2H3/b6-3-;
InChIKeySTNJUQACDRALTP-AQPBACSKSA-N
MW457.18 g/mol
LogP5.42
Rot. Bonds1

About (5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane

(5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane (PubChem CID 143842472) has the molecular formula C13H12Br2FNO2S2 and a molecular weight of 457.18 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane
PubChem CID143842472
Molecular FormulaC13H12Br2FNO2S2
Molecular Weight457.18 g/mol
Exact Mass454.87
IUPAC Name(5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane
SMILESCC.CSC1=NC(=O)/C(=C/c2cc(Br)c(F)c(Br)c2O)S1
InChIInChI=1S/C11H6Br2FNO2S2.C2H6/c1-18-11-15-10(17)6(19-11)3-4-2-5(12)8(14)7(13)9(4)16;1-2/h2-3,16H,1H3;1-2H3/b6-3-;
InChIKeySTNJUQACDRALTP-AQPBACSKSA-N
XLogP5.42
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.18
LogP ≤ 55.42
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 10577413
(5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 171983299
2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3146363
(5Z)-5-[(4-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 11075920
(5Z)-2-amino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6296555
(5E)-2-methylsulfanyl-5-(quinoxalin-6-ylmethylidene)-1,3-thiazol-4-one
CID 69254000
(5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 125477626
(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;iodomethane;methane
CID 160550937
(5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 2243818
(5E)-2-amino-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18529043
(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one
CID 160736456
5-[(5-bromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-(diazinan-1-yl)-1,3-thiazol-4-one
CID 68638732

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane?
The IUPAC name of (5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane (CID 143842472) is (5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane.
What is the SMILES notation for (5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane?
The canonical SMILES for (5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane is CC.CSC1=NC(=O)/C(=C/c2cc(Br)c(F)c(Br)c2O)S1.
What is the InChIKey of (5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane?
The InChIKey is STNJUQACDRALTP-AQPBACSKSA-N. The full InChI is InChI=1S/C11H6Br2FNO2S2.C2H6/c1-18-11-15-10(17)6(19-11)3-4-2-5(12)8(14)7(13)9(4)16;1-2/h2-3,16H,1H3;1-2H3/b6-3-;.
What are the key properties of (5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane?
(5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane has a molecular weight of 457.18 g/mol, XLogP of 5.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane is sourced from PubChem (CID 143842472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).