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

C13H15N3O6S — CID 54520801

IUPAC2-[[5-(2-ethoxyethyl)-4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
SMILESCCOCCc1sc(NC(=O)C(=O)O)nc1-c1cc(OC)no1
InChIInChI=1S/C13H15N3O6S/c1-3-21-5-4-8-10(7-6-9(20-2)16-22-7)14-13(23-8)15-11(17)12(18)19/h6H,3-5H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyYPQVLFZGNIHXCK-UHFFFAOYSA-N
MW341.35 g/mol
LogP1.41
Rot. Bonds7

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

2-[[5-(2-ethoxyethyl)-4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid (PubChem CID 54520801) has the molecular formula C13H15N3O6S and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyethyl)-4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[5-(2-ethoxyethyl)-4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
PubChem CID54520801
Molecular FormulaC13H15N3O6S
Molecular Weight341.35 g/mol
Exact Mass341.07
IUPAC Name2-[[5-(2-ethoxyethyl)-4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
SMILESCCOCCc1sc(NC(=O)C(=O)O)nc1-c1cc(OC)no1
InChIInChI=1S/C13H15N3O6S/c1-3-21-5-4-8-10(7-6-9(20-2)16-22-7)14-13(23-8)15-11(17)12(18)19/h6H,3-5H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyYPQVLFZGNIHXCK-UHFFFAOYSA-N
XLogP1.41
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[5-(2-ethoxyethyl)-4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid (CID 54520801) is 2-[[5-(2-ethoxyethyl)-4-(3-methoxy-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-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[5-(2-ethoxyethyl)-4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid is CCOCCc1sc(NC(=O)C(=O)O)nc1-c1cc(OC)no1.
What is the InChIKey of 2-[[5-(2-ethoxyethyl)-4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
The InChIKey is YPQVLFZGNIHXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6S/c1-3-21-5-4-8-10(7-6-9(20-2)16-22-7)14-13(23-8)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-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
2-[[5-(2-ethoxyethyl)-4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid has a molecular weight of 341.35 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethoxyethyl)-4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 54520801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).