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

C17H12BrNO4S — CID 75599495

IUPAC5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCOc1ccccc1N1C(=O)C(=Cc2ccc(O)c(Br)c2)OC1=S
InChIInChI=1S/C17H12BrNO4S/c1-22-14-5-3-2-4-12(14)19-16(21)15(23-17(19)24)9-10-6-7-13(20)11(18)8-10/h2-9,20H,1H3
InChIKeyAGIUPEBSBDBNGH-UHFFFAOYSA-N
MW406.26 g/mol
LogP3.85
Rot. Bonds3

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

5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 75599495) has the molecular formula C17H12BrNO4S and a molecular weight of 406.26 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID75599495
Molecular FormulaC17H12BrNO4S
Molecular Weight406.26 g/mol
Exact Mass404.97
IUPAC Name5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCOc1ccccc1N1C(=O)C(=Cc2ccc(O)c(Br)c2)OC1=S
InChIInChI=1S/C17H12BrNO4S/c1-22-14-5-3-2-4-12(14)19-16(21)15(23-17(19)24)9-10-6-7-13(20)11(18)8-10/h2-9,20H,1H3
InChIKeyAGIUPEBSBDBNGH-UHFFFAOYSA-N
XLogP3.85
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 51002129
3-[(3-bromo-4-methoxyphenyl)methylidene]-1-(2-methoxyphenyl)-5-phenylpyrrol-2-one
CID 4618937
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 5241811
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837183
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 6205029
(5Z)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 126065747
4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-methoxyphenyl)isoquinoline-1,3-dione
CID 30589330
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126334867
3-(2-ethoxyphenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1414452
(5Z)-3-(2-chlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 9341564
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2176408

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one (CID 75599495) is 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one is COc1ccccc1N1C(=O)C(=Cc2ccc(O)c(Br)c2)OC1=S.
What is the InChIKey of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is AGIUPEBSBDBNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4S/c1-22-14-5-3-2-4-12(14)19-16(21)15(23-17(19)24)9-10-6-7-13(20)11(18)8-10/h2-9,20H,1H3.
What are the key properties of 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 406.26 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 75599495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).