(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one

C17H9BrF3NO3S — CID 51002129

IUPAC(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H9BrF3NO3S/c18-12-7-9(1-6-13(12)23)8-14-15(24)22(16(26)25-14)11-4-2-10(3-5-11)17(19,20)21/h1-8,23H/b14-8+
InChIKeyXGPSLGUQAVLQGM-RIYZIHGNSA-N
MW444.23 g/mol
LogP4.86
Rot. Bonds2

About (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one

(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one (PubChem CID 51002129) has the molecular formula C17H9BrF3NO3S and a molecular weight of 444.23 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
PubChem CID51002129
Molecular FormulaC17H9BrF3NO3S
Molecular Weight444.23 g/mol
Exact Mass442.94
IUPAC Name(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H9BrF3NO3S/c18-12-7-9(1-6-13(12)23)8-14-15(24)22(16(26)25-14)11-4-2-10(3-5-11)17(19,20)21/h1-8,23H/b14-8+
InChIKeyXGPSLGUQAVLQGM-RIYZIHGNSA-N
XLogP4.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.23
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
CID 51002177
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
CID 75599495
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 88945871
5-[(3-fluoro-4-hydroxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 75599506
4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 19174052
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870216
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126188532
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346377
(5Z)-3-(4-bromo-3-chlorophenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 126334098
(2Z)-5,7-dibromo-2-[[4-hydroxy-3-(trifluoromethyl)phenyl]methylidene]-1-benzofuran-3-one
CID 171642184
2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one
CID 141291740
5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600320

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one (CID 51002129) is (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one is O=C1/C(=C\c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one?
The InChIKey is XGPSLGUQAVLQGM-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H9BrF3NO3S/c18-12-7-9(1-6-13(12)23)8-14-15(24)22(16(26)25-14)11-4-2-10(3-5-11)17(19,20)21/h1-8,23H/b14-8+.
What are the key properties of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one?
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one has a molecular weight of 444.23 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one is sourced from PubChem (CID 51002129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).