(5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C11H7BrINO2S2 — CID 44821061

IUPAC(5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cc(Br)cc(I)c2O)SC1=S
InChIInChI=1S/C11H7BrINO2S2/c1-14-10(16)8(18-11(14)17)3-5-2-6(12)4-7(13)9(5)15/h2-4,15H,1H3/b8-3-
InChIKeyFSEIQTSEQDDLHK-BAQGIRSFSA-N
MW456.12 g/mol
LogP3.59
Rot. Bonds1

About (5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 44821061) has the molecular formula C11H7BrINO2S2 and a molecular weight of 456.12 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID44821061
Molecular FormulaC11H7BrINO2S2
Molecular Weight456.12 g/mol
Exact Mass454.81
IUPAC Name(5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)/C(=C/c2cc(Br)cc(I)c2O)SC1=S
InChIInChI=1S/C11H7BrINO2S2/c1-14-10(16)8(18-11(14)17)3-5-2-6(12)4-7(13)9(5)15/h2-4,15H,1H3/b8-3-
InChIKeyFSEIQTSEQDDLHK-BAQGIRSFSA-N
XLogP3.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.12
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353884
5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride
CID 171151014
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773001
(5E)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369246
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2253111
(5E)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2294146
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1251620
(5Z)-5-[(4-hydroxy-2-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 158965558
5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2933686
2-[(5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126268330
(5E)-5-[[5-bromo-2-[2-(2-phenoxyethoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498451
3-methyl-2-sulfanylidene-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2864525

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 44821061) is (5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)/C(=C/c2cc(Br)cc(I)c2O)SC1=S.
What is the InChIKey of (5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FSEIQTSEQDDLHK-BAQGIRSFSA-N. The full InChI is InChI=1S/C11H7BrINO2S2/c1-14-10(16)8(18-11(14)17)3-5-2-6(12)4-7(13)9(5)15/h2-4,15H,1H3/b8-3-.
What are the key properties of (5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 456.12 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 44821061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).