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

C17H13BrN2O3S2 — CID 2912623

IUPAC5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)N(Cc3cccnc3)C2=O)c(Br)cc1O
InChIInChI=1S/C17H13BrN2O3S2/c1-23-14-5-11(12(18)7-13(14)21)6-15-16(22)20(17(24)25-15)9-10-3-2-4-19-8-10/h2-8,21H,9H2,1H3
InChIKeyVQDKABJNDKFYCA-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.96
Rot. Bonds4

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

5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2912623) has the molecular formula C17H13BrN2O3S2 and a molecular weight of 437.34 g/mol. Its IUPAC name is 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2912623
Molecular FormulaC17H13BrN2O3S2
Molecular Weight437.34 g/mol
Exact Mass435.96
IUPAC Name5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)N(Cc3cccnc3)C2=O)c(Br)cc1O
InChIInChI=1S/C17H13BrN2O3S2/c1-23-14-5-11(12(18)7-13(14)21)6-15-16(22)20(17(24)25-15)9-10-3-2-4-19-8-10/h2-8,21H,9H2,1H3
InChIKeyVQDKABJNDKFYCA-UHFFFAOYSA-N
XLogP3.96
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-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

5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910810
5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910970
5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4592732
5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912489
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773001
2-[2-methoxy-4-[(Z)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 86206555
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2910888
(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
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345298
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2173857
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1206926

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2912623) is 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)N(Cc3cccnc3)C2=O)c(Br)cc1O.
What is the InChIKey of 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VQDKABJNDKFYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O3S2/c1-23-14-5-11(12(18)7-13(14)21)6-15-16(22)20(17(24)25-15)9-10-3-2-4-19-8-10/h2-8,21H,9H2,1H3.
What are the key properties of 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 437.34 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2912623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).