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

C12H10N2O4S — CID 135357288

IUPAC2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESNc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C12H10N2O4S/c13-8-3-1-7(2-4-8)5-9-11(17)14(6-10(15)16)12(18)19-9/h1-5H,6,13H2,(H,15,16)/b9-5-
InChIKeyQOWIPFGPOUFAGU-UITAMQMPSA-N
MW278.29 g/mol
LogP1.39
Rot. Bonds3

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

2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 135357288) has the molecular formula C12H10N2O4S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID135357288
Molecular FormulaC12H10N2O4S
Molecular Weight278.29 g/mol
Exact Mass278.04
IUPAC Name2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESNc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1
InChIInChI=1S/C12H10N2O4S/c13-8-3-1-7(2-4-8)5-9-11(17)14(6-10(15)16)12(18)19-9/h1-5H,6,13H2,(H,15,16)/b9-5-
InChIKeyQOWIPFGPOUFAGU-UITAMQMPSA-N
XLogP1.39
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 135357288) is 2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is Nc1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is QOWIPFGPOUFAGU-UITAMQMPSA-N. The full InChI is InChI=1S/C12H10N2O4S/c13-8-3-1-7(2-4-8)5-9-11(17)14(6-10(15)16)12(18)19-9/h1-5H,6,13H2,(H,15,16)/b9-5-.
What are the key properties of 2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 278.29 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-aminophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 135357288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).