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

C12H8N2O6S — CID 1201074

IUPAC2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H8N2O6S/c15-10(16)6-13-11(17)9(21-12(13)18)5-7-1-3-8(4-2-7)14(19)20/h1-5H,6H2,(H,15,16)/b9-5+
InChIKeyGGSDCOASHFUHDF-WEVVVXLNSA-N
MW308.27 g/mol
LogP1.72
Rot. Bonds4

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

2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 1201074) has the molecular formula C12H8N2O6S and a molecular weight of 308.27 g/mol. Its IUPAC name is 2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID1201074
Molecular FormulaC12H8N2O6S
Molecular Weight308.27 g/mol
Exact Mass308.01
IUPAC Name2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C12H8N2O6S/c15-10(16)6-13-11(17)9(21-12(13)18)5-7-1-3-8(4-2-7)14(19)20/h1-5H,6H2,(H,15,16)/b9-5+
InChIKeyGGSDCOASHFUHDF-WEVVVXLNSA-N
XLogP1.72
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid 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-(2-Nitrobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1567484
(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2257287
2-[(5Z)-5-[(2,4-dinitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 145980983
(5Z)-3-[(4-methylphenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5526796
2-[(5E)-5-[(3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1201064
[5-(4-Nitrobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid
CID 1622325
{5-[4-(Acetylamino)benzylidene]-2,4-dioxo-1,3-thiazolidin-3-yl}acetic acid
CID 1205310
[5-(4-Dimethylamino-benzylidene)-2,4-dioxo-thiazolidin-3-yl]-acetic acid
CID 1352768
2-[3-(4-Nitrobenzyl)-2,4,5-trioxo-1-imidazolidinyl]acetic acid
CID 2767617
2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 135357288
(5Z)-3-(dimethylamino)-5-[(4-nitrophenyl)methylene]thiazolidine-2,4-dione
CID 5468282
(5Z)-3-benzyl-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1571560

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 1201074) is 2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is GGSDCOASHFUHDF-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H8N2O6S/c15-10(16)6-13-11(17)9(21-12(13)18)5-7-1-3-8(4-2-7)14(19)20/h1-5H,6H2,(H,15,16)/b9-5+.
What are the key properties of 2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 308.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 1201074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).