2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid

C7H7N5O3S — CID 1485047

IUPAC2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)CSC1=Nn1cnnc1
InChIInChI=1S/C7H7N5O3S/c13-5-2-16-7(12(5)1-6(14)15)10-11-3-8-9-4-11/h3-4H,1-2H2,(H,14,15)
InChIKeyZBHPLZHLBZHZAS-UHFFFAOYSA-N
MW241.23 g/mol
LogP-0.94
Rot. Bonds3

About 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid

2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 1485047) has the molecular formula C7H7N5O3S and a molecular weight of 241.23 g/mol. Its IUPAC name is 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid
PubChem CID1485047
Molecular FormulaC7H7N5O3S
Molecular Weight241.23 g/mol
Exact Mass241.03
IUPAC Name2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)CSC1=Nn1cnnc1
InChIInChI=1S/C7H7N5O3S/c13-5-2-16-7(12(5)1-6(14)15)10-11-3-8-9-4-11/h3-4H,1-2H2,(H,14,15)
InChIKeyZBHPLZHLBZHZAS-UHFFFAOYSA-N
XLogP-0.94
TPSA100.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.23
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid (CID 1485047) is 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)CSC1=Nn1cnnc1.
What is the InChIKey of 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is ZBHPLZHLBZHZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N5O3S/c13-5-2-16-7(12(5)1-6(14)15)10-11-3-8-9-4-11/h3-4H,1-2H2,(H,14,15).
What are the key properties of 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid?
2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 241.23 g/mol, XLogP of -0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-2-(1,2,4-triazol-4-ylimino)-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 1485047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).