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

C8H11N3O4S — CID 20720748

IUPACmethyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate
SMILES[H]/N=C(\OCC)Oc1nc(CC(=O)OC)ns1
InChIInChI=1S/C8H11N3O4S/c1-3-14-7(9)15-8-10-5(11-16-8)4-6(12)13-2/h9H,3-4H2,1-2H3/b9-7+
InChIKeyYMYNUUSYHDUQNB-VQHVLOKHSA-N
MW245.26 g/mol
LogP0.60
Rot. Bonds4

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

methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate (PubChem CID 20720748) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate
PubChem CID20720748
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Namemethyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate
SMILES[H]/N=C(\OCC)Oc1nc(CC(=O)OC)ns1
InChIInChI=1S/C8H11N3O4S/c1-3-14-7(9)15-8-10-5(11-16-8)4-6(12)13-2/h9H,3-4H2,1-2H3/b9-7+
InChIKeyYMYNUUSYHDUQNB-VQHVLOKHSA-N
XLogP0.60
TPSA94.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate 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 methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate?
The IUPAC name of methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate (CID 20720748) is methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate is [H]/N=C(\OCC)Oc1nc(CC(=O)OC)ns1.
What is the InChIKey of methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate?
The InChIKey is YMYNUUSYHDUQNB-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-3-14-7(9)15-8-10-5(11-16-8)4-6(12)13-2/h9H,3-4H2,1-2H3/b9-7+.
What are the key properties of methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate?
methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate has a molecular weight of 245.26 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate is sourced from PubChem (CID 20720748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).