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

C12H12ClN3O5S — CID 54216128

IUPAC2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
SMILESCCOCCc1sc(NC(=O)C(=O)O)nc1-c1cc(Cl)no1
InChIInChI=1S/C12H12ClN3O5S/c1-2-20-4-3-7-9(6-5-8(13)16-21-6)14-12(22-7)15-10(17)11(18)19/h5H,2-4H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyPZHQGYYYMPYVMW-UHFFFAOYSA-N
MW345.76 g/mol
LogP2.05
Rot. Bonds6

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

2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid (PubChem CID 54216128) has the molecular formula C12H12ClN3O5S and a molecular weight of 345.76 g/mol. Its IUPAC name is 2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
PubChem CID54216128
Molecular FormulaC12H12ClN3O5S
Molecular Weight345.76 g/mol
Exact Mass345.02
IUPAC Name2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
SMILESCCOCCc1sc(NC(=O)C(=O)O)nc1-c1cc(Cl)no1
InChIInChI=1S/C12H12ClN3O5S/c1-2-20-4-3-7-9(6-5-8(13)16-21-6)14-12(22-7)15-10(17)11(18)19/h5H,2-4H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyPZHQGYYYMPYVMW-UHFFFAOYSA-N
XLogP2.05
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 52.05
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'}

Analyze 2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid (CID 54216128) is 2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid is CCOCCc1sc(NC(=O)C(=O)O)nc1-c1cc(Cl)no1.
What is the InChIKey of 2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
The InChIKey is PZHQGYYYMPYVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O5S/c1-2-20-4-3-7-9(6-5-8(13)16-21-6)14-12(22-7)15-10(17)11(18)19/h5H,2-4H2,1H3,(H,18,19)(H,14,15,17).
What are the key properties of 2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid?
2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid has a molecular weight of 345.76 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-1,2-oxazol-5-yl)-5-(2-ethoxyethyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 54216128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).