ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate

C8H8N4O2S3 — CID 80605209

IUPACethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2nnc(C)s2)s1
InChIInChI=1S/C8H8N4O2S3/c1-3-14-6(13)5-10-12-8(16-5)17-7-11-9-4(2)15-7/h3H2,1-2H3
InChIKeyZBUCCJLPVIKEFR-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.03
Rot. Bonds4

About ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 80605209) has the molecular formula C8H8N4O2S3 and a molecular weight of 288.38 g/mol. Its IUPAC name is ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID80605209
Molecular FormulaC8H8N4O2S3
Molecular Weight288.38 g/mol
Exact Mass287.98
IUPAC Nameethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2nnc(C)s2)s1
InChIInChI=1S/C8H8N4O2S3/c1-3-14-6(13)5-10-12-8(16-5)17-7-11-9-4(2)15-7/h3H2,1-2H3
InChIKeyZBUCCJLPVIKEFR-UHFFFAOYSA-N
XLogP2.03
TPSA77.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carboxylate
CID 103613540
ethyl 5-quinazolin-4-ylsulfanyl-1,3,4-thiadiazole-2-carboxylate
CID 80610513
ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate
CID 59459549
ethyl 5-(aminomethyl)-1,3,4-thiadiazole-2-carboxylate;hydrochloride
CID 146082356
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 3170095
2-bromo-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 64624757
ethyl 5-[(2-methylpropan-2-yl)oxy]-1,3,4-thiadiazole-2-carboxylate
CID 80604960
ethyl 5-[2-(2-methoxyethoxy)ethoxy]-1,3,4-thiadiazole-2-carboxylate
CID 113426788
ethyl 5-pent-1-ynyl-1,3,4-thiadiazole-2-carboxylate
CID 90325889
methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 81092372
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
CID 103599961
ethyl 5-(4-methylcyclohexyl)oxy-1,3,4-thiadiazole-2-carboxylate
CID 80613049

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate (CID 80605209) is ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(Sc2nnc(C)s2)s1.
What is the InChIKey of ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is ZBUCCJLPVIKEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S3/c1-3-14-6(13)5-10-12-8(16-5)17-7-11-9-4(2)15-7/h3H2,1-2H3.
What are the key properties of ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 288.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 80605209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).