(5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H12BrNO3S2 — CID 14940428

IUPAC(5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(/C=C1\SC(=S)N(Cc2ccccc2)C1=O)c1cc(Br)ccc1O
InChIInChI=1S/C18H12BrNO3S2/c19-12-6-7-14(21)13(8-12)15(22)9-16-17(23)20(18(24)25-16)10-11-4-2-1-3-5-11/h1-9,21H,10H2/b16-9-
InChIKeyJXUJYEHPNDOSPE-SXGWCWSVSA-N
MW434.34 g/mol
LogP4.28
Rot. Bonds4

About (5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 14940428) has the molecular formula C18H12BrNO3S2 and a molecular weight of 434.34 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID14940428
Molecular FormulaC18H12BrNO3S2
Molecular Weight434.34 g/mol
Exact Mass432.94
IUPAC Name(5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(/C=C1\SC(=S)N(Cc2ccccc2)C1=O)c1cc(Br)ccc1O
InChIInChI=1S/C18H12BrNO3S2/c19-12-6-7-14(21)13(8-12)15(22)9-16-17(23)20(18(24)25-16)10-11-4-2-1-3-5-11/h1-9,21H,10H2/b16-9-
InChIKeyJXUJYEHPNDOSPE-SXGWCWSVSA-N
XLogP4.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296920
3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4524259
(5Z)-3-benzyl-5-[(5-bromo-2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2289790
3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5160468
(5Z)-3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6287572
(5E)-3-benzyl-5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2299082
5-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 73462865
(5E)-3-benzyl-5-[[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135635225
(2Z)-2-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)acetonitrile
CID 121003215
(5E)-3-benzyl-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357292
3-[5-(1-benzyl-5-bromo-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1394233
N-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-phenylacetamide
CID 21233395

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 14940428) is (5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(/C=C1\SC(=S)N(Cc2ccccc2)C1=O)c1cc(Br)ccc1O.
What is the InChIKey of (5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JXUJYEHPNDOSPE-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H12BrNO3S2/c19-12-6-7-14(21)13(8-12)15(22)9-16-17(23)20(18(24)25-16)10-11-4-2-1-3-5-11/h1-9,21H,10H2/b16-9-.
What are the key properties of (5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 434.34 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[2-(5-bromo-2-hydroxyphenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 14940428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).