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

C16H9BrFNO3S — CID 51002177

IUPAC(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C16H9BrFNO3S/c17-12-7-9(1-6-13(12)20)8-14-15(21)19(16(23)22-14)11-4-2-10(18)3-5-11/h1-8,20H/b14-8+
InChIKeyNWXDMACOVSQXDX-RIYZIHGNSA-N
MW394.22 g/mol
LogP3.98
Rot. Bonds2

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

(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 51002177) has the molecular formula C16H9BrFNO3S and a molecular weight of 394.22 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID51002177
Molecular FormulaC16H9BrFNO3S
Molecular Weight394.22 g/mol
Exact Mass392.95
IUPAC Name(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESO=C1/C(=C\c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C16H9BrFNO3S/c17-12-7-9(1-6-13(12)20)8-14-15(21)19(16(23)22-14)11-4-2-10(18)3-5-11/h1-8,20H/b14-8+
InChIKeyNWXDMACOVSQXDX-RIYZIHGNSA-N
XLogP3.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 53.98
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]-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-one
CID 51002129
5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
CID 75599495
5-[(3-fluoro-4-hydroxyphenyl)methylidene]-3-pyridin-3-yl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 75599506
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346377
(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
4-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 19174052
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 76711019
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2770030
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-1-[4-[(2R)-butan-2-yl]phenyl]-1,3-diazinane-2,4,6-trione
CID 6879187
5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(6-methoxy-3-pyridinyl)-2-sulfanylidene-1,3-oxazolidin-4-one
CID 75599513
3-(4-fluorophenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2938737

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one (CID 51002177) is (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one is O=C1/C(=C\c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(F)cc1.
What is the InChIKey of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is NWXDMACOVSQXDX-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H9BrFNO3S/c17-12-7-9(1-6-13(12)20)8-14-15(21)19(16(23)22-14)11-4-2-10(18)3-5-11/h1-8,20H/b14-8+.
What are the key properties of (5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one?
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 394.22 g/mol, XLogP of 3.98, 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]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 51002177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).