2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole

C17H14Cl2N2O2S — CID 39534012

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccccc1-c1nnc(SCc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C17H14Cl2N2O2S/c1-2-22-15-9-4-3-6-11(15)16-20-21-17(23-16)24-10-12-13(18)7-5-8-14(12)19/h3-9H,2,10H2,1H3
InChIKeyQBKSTDYLLIGANN-UHFFFAOYSA-N
MW381.28 g/mol
LogP5.73
Rot. Bonds6

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole

2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 39534012) has the molecular formula C17H14Cl2N2O2S and a molecular weight of 381.28 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
PubChem CID39534012
Molecular FormulaC17H14Cl2N2O2S
Molecular Weight381.28 g/mol
Exact Mass380.02
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccccc1-c1nnc(SCc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C17H14Cl2N2O2S/c1-2-22-15-9-4-3-6-11(15)16-20-21-17(23-16)24-10-12-13(18)7-5-8-14(12)19/h3-9H,2,10H2,1H3
InChIKeyQBKSTDYLLIGANN-UHFFFAOYSA-N
XLogP5.73
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.28
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenyl)-5-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 31759028
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-4-ethyl-1,2,4-triazole
CID 19731910
2-(2-ethoxyphenyl)-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 47773535
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060518
2-(2-ethoxyphenyl)-5-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 33301306
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 78815026
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-8-methyl-3H-quinazolin-4-one
CID 135909169
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-methylquinazolin-4-one
CID 36791464
2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18192530
ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700233
N-[(2R)-butan-2-yl]-2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 26368493
ethyl 4-[2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 18192531

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole (CID 39534012) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole is CCOc1ccccc1-c1nnc(SCc2c(Cl)cccc2Cl)o1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is QBKSTDYLLIGANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S/c1-2-22-15-9-4-3-6-11(15)16-20-21-17(23-16)24-10-12-13(18)7-5-8-14(12)19/h3-9H,2,10H2,1H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 381.28 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 39534012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).