2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid

C13H15N3O5S — CID 54224228

IUPAC2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
SMILESCCOCCc1sc(NC(=O)C(=O)O)nc1-c1cc(C)no1
InChIInChI=1S/C13H15N3O5S/c1-3-20-5-4-9-10(8-6-7(2)16-21-8)14-13(22-9)15-11(17)12(18)19/h6H,3-5H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyQESVIGNWALNVSB-UHFFFAOYSA-N
MW325.35 g/mol
LogP1.71
Rot. Bonds6

About 2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid

2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid (PubChem CID 54224228) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
PubChem CID54224228
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
SMILESCCOCCc1sc(NC(=O)C(=O)O)nc1-c1cc(C)no1
InChIInChI=1S/C13H15N3O5S/c1-3-20-5-4-9-10(8-6-7(2)16-21-8)14-13(22-9)15-11(17)12(18)19/h6H,3-5H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyQESVIGNWALNVSB-UHFFFAOYSA-N
XLogP1.71
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid (CID 54224228) is 2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid is CCOCCc1sc(NC(=O)C(=O)O)nc1-c1cc(C)no1.
What is the InChIKey of 2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
The InChIKey is QESVIGNWALNVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5S/c1-3-20-5-4-9-10(8-6-7(2)16-21-8)14-13(22-9)15-11(17)12(18)19/h6H,3-5H2,1-2H3,(H,18,19)(H,14,15,17).
What are the key properties of 2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid has a molecular weight of 325.35 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethoxyethyl)-4-(3-methyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 54224228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).