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

C7H9N3O4S — CID 20720698

IUPAC2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid
SMILES[H]/N=C(\OCC)Oc1nc(CC(=O)O)ns1
InChIInChI=1S/C7H9N3O4S/c1-2-13-6(8)14-7-9-4(10-15-7)3-5(11)12/h8H,2-3H2,1H3,(H,11,12)/b8-6+
InChIKeyRLJUXUAMUMSYGC-SOFGYWHQSA-N
MW231.23 g/mol
LogP0.52
Rot. Bonds4

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

2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid (PubChem CID 20720698) has the molecular formula C7H9N3O4S and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid
PubChem CID20720698
Molecular FormulaC7H9N3O4S
Molecular Weight231.23 g/mol
Exact Mass231.03
IUPAC Name2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid
SMILES[H]/N=C(\OCC)Oc1nc(CC(=O)O)ns1
InChIInChI=1S/C7H9N3O4S/c1-2-13-6(8)14-7-9-4(10-15-7)3-5(11)12/h8H,2-3H2,1H3,(H,11,12)/b8-6+
InChIKeyRLJUXUAMUMSYGC-SOFGYWHQSA-N
XLogP0.52
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl (5-amino-1,2,4-thiadiazol-3-yl)acetate
CID 13326900
2-(5-Amino-1,2,4-thiadiazol-3-yl)acetic acid
CID 18689696
methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate
CID 20720746
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
2-[5-(Methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
CID 21458554
Methyl 2-(5-amino-1,2,4-thiadiazol-3-yl)acetate
CID 22027929
2-[5-(Ethoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetic acid
CID 22726836
methyl (2Z)-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]-2-hydroxyiminoacetate
CID 136013247
2-(5-Methoxy-1,2,4-thiadiazol-3-yl)propanoic acid
CID 82655769
Ethyl 2-(5-amino-1,2,4-thiadiazol-3-yl)acetate hydrochloride
CID 160097894

Frequently Asked Questions

What is the IUPAC name of 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid (CID 20720698) is 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid is [H]/N=C(\OCC)Oc1nc(CC(=O)O)ns1.
What is the InChIKey of 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid?
The InChIKey is RLJUXUAMUMSYGC-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H9N3O4S/c1-2-13-6(8)14-7-9-4(10-15-7)3-5(11)12/h8H,2-3H2,1H3,(H,11,12)/b8-6+.
What are the key properties of 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid?
2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid has a molecular weight of 231.23 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetic acid is sourced from PubChem (CID 20720698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).