ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

C9H10N4O3S — CID 116700410

IUPACethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2nccn2C)o1
InChIInChI=1S/C9H10N4O3S/c1-3-15-7(14)6-11-12-9(16-6)17-8-10-4-5-13(8)2/h4-5H,3H2,1-2H3
InChIKeyAVVAQCUSKQARIP-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.13
Rot. Bonds4

About ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700410) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700410
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Nameethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2nccn2C)o1
InChIInChI=1S/C9H10N4O3S/c1-3-15-7(14)6-11-12-9(16-6)17-8-10-4-5-13(8)2/h4-5H,3H2,1-2H3
InChIKeyAVVAQCUSKQARIP-UHFFFAOYSA-N
XLogP1.13
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700401
ethyl 5-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700422
ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700515
ethyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 43242889
ethyl 5-(4-cyano-1,3-dimethylpyrazol-5-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700479
ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
ethyl 5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700561
ethyl 5-(1-cyanoethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699902
ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700189
ethyl 5-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699985
ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700372
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate (CID 116700410) is ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Sc2nccn2C)o1.
What is the InChIKey of ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is AVVAQCUSKQARIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-3-15-7(14)6-11-12-9(16-6)17-8-10-4-5-13(8)2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 254.27 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).