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

C8H10BrN3O4S — CID 20720749

IUPACmethyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate
SMILES[H]/N=C(\OCC)Oc1nc(C(Br)C(=O)OC)ns1
InChIInChI=1S/C8H10BrN3O4S/c1-3-15-7(10)16-8-11-5(12-17-8)4(9)6(13)14-2/h4,10H,3H2,1-2H3/b10-7+
InChIKeyWWMIDKCRGZTFNW-JXMROGBWSA-N
MW324.16 g/mol
LogP1.50
Rot. Bonds4

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

methyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate (PubChem CID 20720749) has the molecular formula C8H10BrN3O4S and a molecular weight of 324.16 g/mol. Its IUPAC name is methyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate
PubChem CID20720749
Molecular FormulaC8H10BrN3O4S
Molecular Weight324.16 g/mol
Exact Mass322.96
IUPAC Namemethyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate
SMILES[H]/N=C(\OCC)Oc1nc(C(Br)C(=O)OC)ns1
InChIInChI=1S/C8H10BrN3O4S/c1-3-15-7(10)16-8-11-5(12-17-8)4(9)6(13)14-2/h4,10H,3H2,1-2H3/b10-7+
InChIKeyWWMIDKCRGZTFNW-JXMROGBWSA-N
XLogP1.50
TPSA94.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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]-2-methyliminoacetate
CID 20720746
methyl 2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate
CID 20720748
Methyl 2-(5-ethoxycarbonylamino-1,2,4-thiadiazol-3-yl)-bromoacetate
CID 22726864

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate?
The IUPAC name of methyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate (CID 20720749) is methyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate?
The canonical SMILES for methyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate is [H]/N=C(\OCC)Oc1nc(C(Br)C(=O)OC)ns1.
What is the InChIKey of methyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate?
The InChIKey is WWMIDKCRGZTFNW-JXMROGBWSA-N. The full InChI is InChI=1S/C8H10BrN3O4S/c1-3-15-7(10)16-8-11-5(12-17-8)4(9)6(13)14-2/h4,10H,3H2,1-2H3/b10-7+.
What are the key properties of methyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate?
methyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate has a molecular weight of 324.16 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-[5-(C-ethoxycarbonimidoyl)oxy-1,2,4-thiadiazol-3-yl]acetate is sourced from PubChem (CID 20720749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).