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

C7H7N3O5S — CID 21458511

IUPACmethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-oxoacetate
SMILESCOC(=O)Nc1nc(C(=O)C(=O)OC)ns1
InChIInChI=1S/C7H7N3O5S/c1-14-5(12)3(11)4-8-6(16-10-4)9-7(13)15-2/h1-2H3,(H,8,9,10,13)
InChIKeyWLQXZTNRENKJRV-UHFFFAOYSA-N
MW245.22 g/mol
LogP0.07
Rot. Bonds3

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

methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-oxoacetate (PubChem CID 21458511) has the molecular formula C7H7N3O5S and a molecular weight of 245.22 g/mol. Its IUPAC name is methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-oxoacetate
PubChem CID21458511
Molecular FormulaC7H7N3O5S
Molecular Weight245.22 g/mol
Exact Mass245.01
IUPAC Namemethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-oxoacetate
SMILESCOC(=O)Nc1nc(C(=O)C(=O)OC)ns1
InChIInChI=1S/C7H7N3O5S/c1-14-5(12)3(11)4-8-6(16-10-4)9-7(13)15-2/h1-2H3,(H,8,9,10,13)
InChIKeyWLQXZTNRENKJRV-UHFFFAOYSA-N
XLogP0.07
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-oxoacetate?
The IUPAC name of methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-oxoacetate (CID 21458511) is methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-oxoacetate is COC(=O)Nc1nc(C(=O)C(=O)OC)ns1.
What is the InChIKey of methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-oxoacetate?
The InChIKey is WLQXZTNRENKJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O5S/c1-14-5(12)3(11)4-8-6(16-10-4)9-7(13)15-2/h1-2H3,(H,8,9,10,13).
What are the key properties of methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-oxoacetate?
methyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]-2-oxoacetate has a molecular weight of 245.22 g/mol, XLogP of 0.07, 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-oxoacetate is sourced from PubChem (CID 21458511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).