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

C12H7BrNO4S- — CID 4101407

IUPAC2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)SC(=Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H8BrNO4S/c13-8-3-1-7(2-4-8)5-9-11(17)14(6-10(15)16)12(18)19-9/h1-5H,6H2,(H,15,16)/p-1
InChIKeyYZXSZFJZFHSKAG-UHFFFAOYSA-M
MW341.16 g/mol
LogP1.24
Rot. Bonds3

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

2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 4101407) has the molecular formula C12H7BrNO4S- and a molecular weight of 341.16 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID4101407
Molecular FormulaC12H7BrNO4S-
Molecular Weight341.16 g/mol
Exact Mass339.93
IUPAC Name2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)SC(=Cc2ccc(Br)cc2)C1=O
InChIInChI=1S/C12H8BrNO4S/c13-8-3-1-7(2-4-8)5-9-11(17)14(6-10(15)16)12(18)19-9/h1-5H,6H2,(H,15,16)/p-1
InChIKeyYZXSZFJZFHSKAG-UHFFFAOYSA-M
XLogP1.24
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(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]acetate
CID 7321007
(5E)-5-[(4-bromophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 2331154
2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 154038060
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6346719
6-[5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 5142181
N'-[2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]-2-hydroxybenzohydrazide
CID 1383448
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126357177
2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 16632113
N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 18773378
5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2901200
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230367

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 4101407) is 2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is O=C([O-])CN1C(=O)SC(=Cc2ccc(Br)cc2)C1=O.
What is the InChIKey of 2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is YZXSZFJZFHSKAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8BrNO4S/c13-8-3-1-7(2-4-8)5-9-11(17)14(6-10(15)16)12(18)19-9/h1-5H,6H2,(H,15,16)/p-1.
What are the key properties of 2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 341.16 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 4101407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).