ethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate

C9H13N3O3S2 — CID 2729284

IUPACethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(C)s1
InChIInChI=1S/C9H13N3O3S2/c1-3-15-8(14)4-10-7(13)5-16-9-12-11-6(2)17-9/h3-5H2,1-2H3,(H,10,13)
InChIKeyQDEDZOLFYSJRRE-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.62
Rot. Bonds6

About ethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate

ethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate (PubChem CID 2729284) has the molecular formula C9H13N3O3S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate
PubChem CID2729284
Molecular FormulaC9H13N3O3S2
Molecular Weight275.35 g/mol
Exact Mass275.04
IUPAC Nameethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nnc(C)s1
InChIInChI=1S/C9H13N3O3S2/c1-3-15-8(14)4-10-7(13)5-16-9-12-11-6(2)17-9/h3-5H2,1-2H3,(H,10,13)
InChIKeyQDEDZOLFYSJRRE-UHFFFAOYSA-N
XLogP0.62
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate (CID 2729284) is ethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nnc(C)s1.
What is the InChIKey of ethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate?
The InChIKey is QDEDZOLFYSJRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S2/c1-3-15-8(14)4-10-7(13)5-16-9-12-11-6(2)17-9/h3-5H2,1-2H3,(H,10,13).
What are the key properties of ethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate has a molecular weight of 275.35 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 2729284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).