2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C14H12BrNO6S — CID 126137846

IUPAC2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc(OC)c(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br
InChIInChI=1S/C14H12BrNO6S/c1-21-9-5-10(22-2)8(15)3-7(9)4-11-13(19)16(6-12(17)18)14(20)23-11/h3-5H,6H2,1-2H3,(H,17,18)/b11-4+
InChIKeyJTEYRWKBKMQREO-NYYWCZLTSA-N
MW402.22 g/mol
LogP2.59
Rot. Bonds5

About 2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126137846) has the molecular formula C14H12BrNO6S and a molecular weight of 402.22 g/mol. Its IUPAC name is 2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID126137846
Molecular FormulaC14H12BrNO6S
Molecular Weight402.22 g/mol
Exact Mass400.96
IUPAC Name2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc(OC)c(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br
InChIInChI=1S/C14H12BrNO6S/c1-21-9-5-10(22-2)8(15)3-7(9)4-11-13(19)16(6-12(17)18)14(20)23-11/h3-5H,6H2,1-2H3,(H,17,18)/b11-4+
InChIKeyJTEYRWKBKMQREO-NYYWCZLTSA-N
XLogP2.59
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 52.59
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

(5Z)-3-benzyl-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1344655
2-[5-[(2,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 5030744
(5Z)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1208920
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2913856
2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130215
(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126252278
5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2905873
2-[(5E)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126129555
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
2-[(5Z)-5-[(3-methoxy-4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 158817313
ethyl 2-[5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 5000448
methyl 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2930361

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 126137846) is 2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is COc1cc(OC)c(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1Br.
What is the InChIKey of 2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is JTEYRWKBKMQREO-NYYWCZLTSA-N. The full InChI is InChI=1S/C14H12BrNO6S/c1-21-9-5-10(22-2)8(15)3-7(9)4-11-13(19)16(6-12(17)18)14(20)23-11/h3-5H,6H2,1-2H3,(H,17,18)/b11-4+.
What are the key properties of 2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 402.22 g/mol, XLogP of 2.59, 5 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-2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126137846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).