methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate

C8H10N4O4S — CID 21138975

IUPACmethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate
SMILESC/N=C(\C(=O)OC)c1nsc(NC(=O)OC)n1
InChIInChI=1S/C8H10N4O4S/c1-9-4(6(13)15-2)5-10-7(17-12-5)11-8(14)16-3/h1-3H3,(H,10,11,12,14)/b9-4-
InChIKeyFLCWADLSKAXTDB-WTKPLQERSA-N
MW258.26 g/mol
LogP0.31
Rot. Bonds3

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

methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate (PubChem CID 21138975) has the molecular formula C8H10N4O4S and a molecular weight of 258.26 g/mol. Its IUPAC name is methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate.

Molecular Properties

Compound Namemethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate
PubChem CID21138975
Molecular FormulaC8H10N4O4S
Molecular Weight258.26 g/mol
Exact Mass258.04
IUPAC Namemethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate
SMILESC/N=C(\C(=O)OC)c1nsc(NC(=O)OC)n1
InChIInChI=1S/C8H10N4O4S/c1-9-4(6(13)15-2)5-10-7(17-12-5)11-8(14)16-3/h1-3H3,(H,10,11,12,14)/b9-4-
InChIKeyFLCWADLSKAXTDB-WTKPLQERSA-N
XLogP0.31
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate?
The IUPAC name of methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate (CID 21138975) is methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate.
What is the SMILES notation for methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate?
The canonical SMILES for methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate is C/N=C(\C(=O)OC)c1nsc(NC(=O)OC)n1.
What is the InChIKey of methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate?
The InChIKey is FLCWADLSKAXTDB-WTKPLQERSA-N. The full InChI is InChI=1S/C8H10N4O4S/c1-9-4(6(13)15-2)5-10-7(17-12-5)11-8(14)16-3/h1-3H3,(H,10,11,12,14)/b9-4-.
What are the key properties of methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate?
methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate has a molecular weight of 258.26 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-methyliminoacetate is sourced from PubChem (CID 21138975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).