ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate

C12H10ClFN2O3S — CID 107878556

IUPACethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2ccc(Cl)c(F)c2)o1
InChIInChI=1S/C12H10ClFN2O3S/c1-2-18-11(17)10-15-16-12(19-10)20-6-7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3
InChIKeyDKJZGPIVGSUIFQ-UHFFFAOYSA-N
MW316.74 g/mol
LogP3.33
Rot. Bonds5

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

ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 107878556) has the molecular formula C12H10ClFN2O3S and a molecular weight of 316.74 g/mol. Its IUPAC name is ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID107878556
Molecular FormulaC12H10ClFN2O3S
Molecular Weight316.74 g/mol
Exact Mass316.01
IUPAC Nameethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCc2ccc(Cl)c(F)c2)o1
InChIInChI=1S/C12H10ClFN2O3S/c1-2-18-11(17)10-15-16-12(19-10)20-6-7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3
InChIKeyDKJZGPIVGSUIFQ-UHFFFAOYSA-N
XLogP3.33
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
ethyl 5-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700340
ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700278
ethyl 5-[(3-cyano-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 107114005
ethyl 5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685436
ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700401
ethyl 5-[(1,3-diethylpyrazol-5-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700283
methyl 2-[5-[(4-chloro-3-fluorophenyl)methylsulfanyl]tetrazol-1-yl]acetate
CID 107878500
ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700189
ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 107878556) is ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCc2ccc(Cl)c(F)c2)o1.
What is the InChIKey of ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is DKJZGPIVGSUIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3S/c1-2-18-11(17)10-15-16-12(19-10)20-6-7-3-4-8(13)9(14)5-7/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 316.74 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chloro-3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 107878556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).