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

C17H11Br2NO3S2 — CID 126345298

IUPAC(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c(Br)cc1O
InChIInChI=1S/C17H11Br2NO3S2/c1-23-14-6-9(12(19)8-13(14)21)7-15-16(22)20(17(24)25-15)11-4-2-10(18)3-5-11/h2-8,21H,1H3/b15-7-
InChIKeySLMRHGMAZQJWDK-CHHVJCJISA-N
MW501.22 g/mol
LogP5.33
Rot. Bonds3

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

(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126345298) has the molecular formula C17H11Br2NO3S2 and a molecular weight of 501.22 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126345298
Molecular FormulaC17H11Br2NO3S2
Molecular Weight501.22 g/mol
Exact Mass498.85
IUPAC Name(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c(Br)cc1O
InChIInChI=1S/C17H11Br2NO3S2/c1-23-14-6-9(12(19)8-13(14)21)7-15-16(22)20(17(24)25-15)11-4-2-10(18)3-5-11/h2-8,21H,1H3/b15-7-
InChIKeySLMRHGMAZQJWDK-CHHVJCJISA-N
XLogP5.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.22
LogP ≤ 55.33
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'}

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Related Compounds

(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719498
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349529
(5E)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346613
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351990
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773001
3-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4265202
(5Z)-3-(4-bromophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1309997
5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 71833643
(5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2252191
3-(4-bromophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3095842
(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126332971
5-[(5-bromo-2-methoxyphenyl)methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3825234

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126345298) is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c(Br)cc1O.
What is the InChIKey of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SLMRHGMAZQJWDK-CHHVJCJISA-N. The full InChI is InChI=1S/C17H11Br2NO3S2/c1-23-14-6-9(12(19)8-13(14)21)7-15-16(22)20(17(24)25-15)11-4-2-10(18)3-5-11/h2-8,21H,1H3/b15-7-.
What are the key properties of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 501.22 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126345298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).