2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid

C8H9N3O4S — CID 54442886

IUPAC2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid
SMILESNc1nc(C(CON=CC=O)C(=O)O)cs1
InChIInChI=1S/C8H9N3O4S/c9-8-11-6(4-16-8)5(7(13)14)3-15-10-1-2-12/h1-2,4-5H,3H2,(H2,9,11)(H,13,14)
InChIKeyNYWZTSVQEBUZII-UHFFFAOYSA-N
MW243.24 g/mol
LogP0.09
Rot. Bonds6

About 2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid

2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid (PubChem CID 54442886) has the molecular formula C8H9N3O4S and a molecular weight of 243.24 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid
PubChem CID54442886
Molecular FormulaC8H9N3O4S
Molecular Weight243.24 g/mol
Exact Mass243.03
IUPAC Name2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid
SMILESNc1nc(C(CON=CC=O)C(=O)O)cs1
InChIInChI=1S/C8H9N3O4S/c9-8-11-6(4-16-8)5(7(13)14)3-15-10-1-2-12/h1-2,4-5H,3H2,(H2,9,11)(H,13,14)
InChIKeyNYWZTSVQEBUZII-UHFFFAOYSA-N
XLogP0.09
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid?
The IUPAC name of 2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid (CID 54442886) is 2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid?
The canonical SMILES for 2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid is Nc1nc(C(CON=CC=O)C(=O)O)cs1.
What is the InChIKey of 2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid?
The InChIKey is NYWZTSVQEBUZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4S/c9-8-11-6(4-16-8)5(7(13)14)3-15-10-1-2-12/h1-2,4-5H,3H2,(H2,9,11)(H,13,14).
What are the key properties of 2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid?
2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid has a molecular weight of 243.24 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-4-yl)-3-(2-oxoethylideneamino)oxypropanoic acid is sourced from PubChem (CID 54442886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).