ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate

C10H8ClN3O3S — CID 116700401

IUPACethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2ccc(Cl)cn2)o1
InChIInChI=1S/C10H8ClN3O3S/c1-2-16-9(15)8-13-14-10(17-8)18-7-4-3-6(11)5-12-7/h3-5H,2H2,1H3
InChIKeyKLGUCRZYODXNHV-UHFFFAOYSA-N
MW285.71 g/mol
LogP2.45
Rot. Bonds4

About ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700401) has the molecular formula C10H8ClN3O3S and a molecular weight of 285.71 g/mol. Its IUPAC name is ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700401
Molecular FormulaC10H8ClN3O3S
Molecular Weight285.71 g/mol
Exact Mass285.00
IUPAC Nameethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2ccc(Cl)cn2)o1
InChIInChI=1S/C10H8ClN3O3S/c1-2-16-9(15)8-13-14-10(17-8)18-7-4-3-6(11)5-12-7/h3-5H,2H2,1H3
InChIKeyKLGUCRZYODXNHV-UHFFFAOYSA-N
XLogP2.45
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(4-chloro-2-nitrophenyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700399
ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700515
ethyl 3-amino-2-[(5-chloro-2-pyridinyl)sulfanyl]benzoate
CID 115935992
ethyl 5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 103037761
ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700233
ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700410
ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700189
ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107878556
ethyl 5-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700422
ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700372
ethyl 5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700561

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 116700401) is ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Sc2ccc(Cl)cn2)o1.
What is the InChIKey of ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is KLGUCRZYODXNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3S/c1-2-16-9(15)8-13-14-10(17-8)18-7-4-3-6(11)5-12-7/h3-5H,2H2,1H3.
What are the key properties of ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 285.71 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).