ethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C12H10Cl2N2O3S — CID 655522

IUPACethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C12H10Cl2N2O3S/c1-2-18-10(17)6-20-12-16-15-11(19-12)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3
InChIKeyXJUATJBQCZPMSW-UHFFFAOYSA-N
MW333.20 g/mol
LogP3.70
Rot. Bonds5

About ethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 655522) has the molecular formula C12H10Cl2N2O3S and a molecular weight of 333.20 g/mol. Its IUPAC name is ethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID655522
Molecular FormulaC12H10Cl2N2O3S
Molecular Weight333.20 g/mol
Exact Mass331.98
IUPAC Nameethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1
InChIInChI=1S/C12H10Cl2N2O3S/c1-2-18-10(17)6-20-12-16-15-11(19-12)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3
InChIKeyXJUATJBQCZPMSW-UHFFFAOYSA-N
XLogP3.70
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.20
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 655522) is ethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)o1.
What is the InChIKey of ethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is XJUATJBQCZPMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O3S/c1-2-18-10(17)6-20-12-16-15-11(19-12)8-4-3-7(13)5-9(8)14/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 333.20 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 655522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).