(5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione

C16H18BrNO4S — CID 57412331

IUPAC(5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione
SMILESCCC(CC)CN1C(=O)S/C(=C\c2cc(Br)cc(O)c2O)C1=O
InChIInChI=1S/C16H18BrNO4S/c1-3-9(4-2)8-18-15(21)13(23-16(18)22)6-10-5-11(17)7-12(19)14(10)20/h5-7,9,19-20H,3-4,8H2,1-2H3/b13-6-
InChIKeyVQAORCSTSHGADL-MLPAPPSSSA-N
MW400.29 g/mol
LogP4.33
Rot. Bonds5

About (5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione (PubChem CID 57412331) has the molecular formula C16H18BrNO4S and a molecular weight of 400.29 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione
PubChem CID57412331
Molecular FormulaC16H18BrNO4S
Molecular Weight400.29 g/mol
Exact Mass399.01
IUPAC Name(5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione
SMILESCCC(CC)CN1C(=O)S/C(=C\c2cc(Br)cc(O)c2O)C1=O
InChIInChI=1S/C16H18BrNO4S/c1-3-9(4-2)8-18-15(21)13(23-16(18)22)6-10-5-11(17)7-12(19)14(10)20/h5-7,9,19-20H,3-4,8H2,1-2H3/b13-6-
InChIKeyVQAORCSTSHGADL-MLPAPPSSSA-N
XLogP4.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione 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)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1235610
2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 7321007
ethyl 2-[(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2264454
(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 56687544
5-[(2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 175286744
(5Z)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126014799
5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2933686
(5Z)-5-[(3,4-dihydroxy-5-methylphenyl)methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 58223588
(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126228919
5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one;hydrochloride
CID 171151014
5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 1327014
ethyl (2R)-2-[(5E)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1229383

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione (CID 57412331) is (5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione is CCC(CC)CN1C(=O)S/C(=C\c2cc(Br)cc(O)c2O)C1=O.
What is the InChIKey of (5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is VQAORCSTSHGADL-MLPAPPSSSA-N. The full InChI is InChI=1S/C16H18BrNO4S/c1-3-9(4-2)8-18-15(21)13(23-16(18)22)6-10-5-11(17)7-12(19)14(10)20/h5-7,9,19-20H,3-4,8H2,1-2H3/b13-6-.
What are the key properties of (5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 400.29 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-bromo-2,3-dihydroxyphenyl)methylidene]-3-(2-ethylbutyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 57412331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).