methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate

C9H12N4O4S — CID 20720746

IUPACmethyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate
SMILES[H]/N=C(\OCC)Oc1nc(/C(=N/C)C(=O)OC)ns1
InChIInChI=1S/C9H12N4O4S/c1-4-16-8(10)17-9-12-6(13-18-9)5(11-2)7(14)15-3/h10H,4H2,1-3H3/b10-8+,11-5-
InChIKeyDHUKVHHJVUECLS-UFYMHXFOSA-N
MW272.29 g/mol
LogP0.48
Rot. Bonds4

About methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate

methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate (PubChem CID 20720746) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate.

Molecular Properties

Compound Namemethyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate
PubChem CID20720746
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC Namemethyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate
SMILES[H]/N=C(\OCC)Oc1nc(/C(=N/C)C(=O)OC)ns1
InChIInChI=1S/C9H12N4O4S/c1-4-16-8(10)17-9-12-6(13-18-9)5(11-2)7(14)15-3/h10H,4H2,1-3H3/b10-8+,11-5-
InChIKeyDHUKVHHJVUECLS-UFYMHXFOSA-N
XLogP0.48
TPSA106.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetate
CID 54570889
methyl (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(2-fluoroethoxyimino)acetate
CID 88500134
methyl (2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetate
CID 19076690
2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid
CID 20720698
methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate
CID 20720748
methyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate
CID 20720749
Methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate
CID 21138975
Methyl 2-ethoxyimino-2-(5-amino-1,2,4-thiadiazole-3-yl)-acetate
CID 53782355
Methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methyliminoacetate
CID 58430327
Methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methylidenephosphanylmethylimino)acetate
CID 91610042
methyl (2Z)-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-hydroxyiminoacetate
CID 136013247
Methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)-2-iminoacetate
CID 147112460

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate?
The IUPAC name of methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate (CID 20720746) is methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate.
What is the SMILES notation for methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate?
The canonical SMILES for methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate is [H]/N=C(\OCC)Oc1nc(/C(=N/C)C(=O)OC)ns1.
What is the InChIKey of methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate?
The InChIKey is DHUKVHHJVUECLS-UFYMHXFOSA-N. The full InChI is InChI=1S/C9H12N4O4S/c1-4-16-8(10)17-9-12-6(13-18-9)5(11-2)7(14)15-3/h10H,4H2,1-3H3/b10-8+,11-5-.
What are the key properties of methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate?
methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate has a molecular weight of 272.29 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate is sourced from PubChem (CID 20720746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).