2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate

C11H12N4O5S — CID 21296137

IUPAC2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCOc1cc(-c2csc(NC(=O)C(=O)OCCN)n2)on1
InChIInChI=1S/C11H12N4O5S/c1-18-8-4-7(20-15-8)6-5-21-11(13-6)14-9(16)10(17)19-3-2-12/h4-5H,2-3,12H2,1H3,(H,13,14,16)
InChIKeyAQACJBWCNJVKIZ-UHFFFAOYSA-N
MW312.31 g/mol
LogP0.25
Rot. Bonds5

About 2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate

2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate (PubChem CID 21296137) has the molecular formula C11H12N4O5S and a molecular weight of 312.31 g/mol. Its IUPAC name is 2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Name2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
PubChem CID21296137
Molecular FormulaC11H12N4O5S
Molecular Weight312.31 g/mol
Exact Mass312.05
IUPAC Name2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCOc1cc(-c2csc(NC(=O)C(=O)OCCN)n2)on1
InChIInChI=1S/C11H12N4O5S/c1-18-8-4-7(20-15-8)6-5-21-11(13-6)14-9(16)10(17)19-3-2-12/h4-5H,2-3,12H2,1H3,(H,13,14,16)
InChIKeyAQACJBWCNJVKIZ-UHFFFAOYSA-N
XLogP0.25
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of 2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate (CID 21296137) is 2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for 2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for 2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate is COc1cc(-c2csc(NC(=O)C(=O)OCCN)n2)on1.
What is the InChIKey of 2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is AQACJBWCNJVKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5S/c1-18-8-4-7(20-15-8)6-5-21-11(13-6)14-9(16)10(17)19-3-2-12/h4-5H,2-3,12H2,1H3,(H,13,14,16).
What are the key properties of 2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 312.31 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2-[[4-(3-methoxy-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 21296137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).