(5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C11H5Br2NO2S2 — CID 23238181

IUPAC(5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H5Br2NO2S2/c12-5-1-2-7(13)6(3-5)8(15)4-9-10(16)14-11(17)18-9/h1-4H,(H,14,16,17)/b9-4+
InChIKeyIUCOEPCHBFQYKL-RUDMXATFSA-N
MW407.11 g/mol
LogP3.43
Rot. Bonds2

About (5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23238181) has the molecular formula C11H5Br2NO2S2 and a molecular weight of 407.11 g/mol. Its IUPAC name is (5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23238181
Molecular FormulaC11H5Br2NO2S2
Molecular Weight407.11 g/mol
Exact Mass404.81
IUPAC Name(5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/C(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H5Br2NO2S2/c12-5-1-2-7(13)6(3-5)8(15)4-9-10(16)14-11(17)18-9/h1-4H,(H,14,16,17)/b9-4+
InChIKeyIUCOEPCHBFQYKL-RUDMXATFSA-N
XLogP3.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.11
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2796949
(5E)-5-[(3-bromophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377507
1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one
CID 115780811
(5Z)-5-[(6-bromo-2H-chromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71569387
5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4571049
5-[(5-bromo-2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3511998
ethyl 2-[4-bromo-2-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2859512
2-[4-bromo-2-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]ethyl-methylcarbamic acid
CID 89343374
5-(2-methylidenebut-3-enylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 123191977
(5E)-5-[[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87330915
5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3125425
methyl 2-[2-bromo-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126333450

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23238181) is (5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/C(=O)c1cc(Br)ccc1Br.
What is the InChIKey of (5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IUCOEPCHBFQYKL-RUDMXATFSA-N. The full InChI is InChI=1S/C11H5Br2NO2S2/c12-5-1-2-7(13)6(3-5)8(15)4-9-10(16)14-11(17)18-9/h1-4H,(H,14,16,17)/b9-4+.
What are the key properties of (5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 407.11 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23238181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).