2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C12H7BrNO5S- — CID 7321007

IUPAC2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)S/C(=C/c2cc(Br)ccc2O)C1=O
InChIInChI=1S/C12H8BrNO5S/c13-7-1-2-8(15)6(3-7)4-9-11(18)14(5-10(16)17)12(19)20-9/h1-4,15H,5H2,(H,16,17)/p-1/b9-4+
InChIKeyHTGKOZGPGWNHJE-RUDMXATFSA-M
MW357.16 g/mol
LogP0.94
Rot. Bonds3

About 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 7321007) has the molecular formula C12H7BrNO5S- and a molecular weight of 357.16 g/mol. Its IUPAC name is 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID7321007
Molecular FormulaC12H7BrNO5S-
Molecular Weight357.16 g/mol
Exact Mass355.92
IUPAC Name2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)S/C(=C/c2cc(Br)ccc2O)C1=O
InChIInChI=1S/C12H8BrNO5S/c13-7-1-2-8(15)6(3-7)4-9-11(18)14(5-10(16)17)12(19)20-9/h1-4,15H,5H2,(H,16,17)/p-1/b9-4+
InChIKeyHTGKOZGPGWNHJE-RUDMXATFSA-M
XLogP0.94
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4101407
5-[(5-bromo-2-hydroxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 1327014
2-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-hydroxyphenyl)acetamide
CID 16632143
2-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 16631928
2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126235375
2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6981649
2-[[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126177721
methyl 5-[[5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 5152749
2-[(5E)-5-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126143805
(5Z)-3-(2-aminoethyl)-5-[(5-bromo-2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 43328126
ethyl 2-[(5E)-5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642203
2-[(5Z)-5-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126268330

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 7321007) is 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is O=C([O-])CN1C(=O)S/C(=C/c2cc(Br)ccc2O)C1=O.
What is the InChIKey of 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is HTGKOZGPGWNHJE-RUDMXATFSA-M. The full InChI is InChI=1S/C12H8BrNO5S/c13-7-1-2-8(15)6(3-7)4-9-11(18)14(5-10(16)17)12(19)20-9/h1-4,15H,5H2,(H,16,17)/p-1/b9-4+.
What are the key properties of 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 357.16 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 7321007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).