ethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate

C9H13N3O3S — CID 3151964

IUPACethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate
SMILESCCOC(=O)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C9H13N3O3S/c1-4-15-8(14)6(13)10-9-12-11-7(16-9)5(2)3/h5H,4H2,1-3H3,(H,10,12,13)
InChIKeyOXUQTIVJUUONHA-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.16
Rot. Bonds3

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

ethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate (PubChem CID 3151964) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is ethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate
PubChem CID3151964
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Nameethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate
SMILESCCOC(=O)C(=O)Nc1nnc(C(C)C)s1
InChIInChI=1S/C9H13N3O3S/c1-4-15-8(14)6(13)10-9-12-11-7(16-9)5(2)3/h5H,4H2,1-3H3,(H,10,12,13)
InChIKeyOXUQTIVJUUONHA-UHFFFAOYSA-N
XLogP1.16
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate?
The IUPAC name of ethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate (CID 3151964) is ethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate is CCOC(=O)C(=O)Nc1nnc(C(C)C)s1.
What is the InChIKey of ethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate?
The InChIKey is OXUQTIVJUUONHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-4-15-8(14)6(13)10-9-12-11-7(16-9)5(2)3/h5H,4H2,1-3H3,(H,10,12,13).
What are the key properties of ethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate?
ethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate has a molecular weight of 243.29 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]acetate is sourced from PubChem (CID 3151964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).