ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate

C8H11N3O4S — CID 21458556

IUPACethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCCOC(=O)Cc1nsc(NC(=O)OC)n1
InChIInChI=1S/C8H11N3O4S/c1-3-15-6(12)4-5-9-7(16-11-5)10-8(13)14-2/h3-4H2,1-2H3,(H,9,10,11,13)
InChIKeyVCRVNJZJHYXDAA-UHFFFAOYSA-N
MW245.26 g/mol
LogP0.82
Rot. Bonds4

About ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate

ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate (PubChem CID 21458556) has the molecular formula C8H11N3O4S and a molecular weight of 245.26 g/mol. Its IUPAC name is ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
PubChem CID21458556
Molecular FormulaC8H11N3O4S
Molecular Weight245.26 g/mol
Exact Mass245.05
IUPAC Nameethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate
SMILESCCOC(=O)Cc1nsc(NC(=O)OC)n1
InChIInChI=1S/C8H11N3O4S/c1-3-15-6(12)4-5-9-7(16-11-5)10-8(13)14-2/h3-4H2,1-2H3,(H,9,10,11,13)
InChIKeyVCRVNJZJHYXDAA-UHFFFAOYSA-N
XLogP0.82
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate (CID 21458556) is ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate is CCOC(=O)Cc1nsc(NC(=O)OC)n1.
What is the InChIKey of ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
The InChIKey is VCRVNJZJHYXDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4S/c1-3-15-6(12)4-5-9-7(16-11-5)10-8(13)14-2/h3-4H2,1-2H3,(H,9,10,11,13).
What are the key properties of ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate?
ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate has a molecular weight of 245.26 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(methoxycarbonylamino)-1,2,4-thiadiazol-3-yl]acetate is sourced from PubChem (CID 21458556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).