2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

C11H9ClN2O4S — CID 106819882

IUPAC2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCOc1cc(Cl)ccc1-c1noc(SCC(=O)O)n1
InChIInChI=1S/C11H9ClN2O4S/c1-17-8-4-6(12)2-3-7(8)10-13-11(18-14-10)19-5-9(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyDDHDIPFKMSOWAN-UHFFFAOYSA-N
MW300.72 g/mol
LogP2.58
Rot. Bonds5

About 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 106819882) has the molecular formula C11H9ClN2O4S and a molecular weight of 300.72 g/mol. Its IUPAC name is 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID106819882
Molecular FormulaC11H9ClN2O4S
Molecular Weight300.72 g/mol
Exact Mass300.00
IUPAC Name2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCOc1cc(Cl)ccc1-c1noc(SCC(=O)O)n1
InChIInChI=1S/C11H9ClN2O4S/c1-17-8-4-6(12)2-3-7(8)10-13-11(18-14-10)19-5-9(15)16/h2-4H,5H2,1H3,(H,15,16)
InChIKeyDDHDIPFKMSOWAN-UHFFFAOYSA-N
XLogP2.58
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 106818943
2-[[3-(3-bromo-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 106951269
ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 106818962
5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818575
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 106818844
2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62957572
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 21403822
1-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 19332731
2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106818875
(1S)-1-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107145196
5-(4-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386909
N-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 106818714

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 106819882) is 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is COc1cc(Cl)ccc1-c1noc(SCC(=O)O)n1.
What is the InChIKey of 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is DDHDIPFKMSOWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4S/c1-17-8-4-6(12)2-3-7(8)10-13-11(18-14-10)19-5-9(15)16/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 300.72 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 106819882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).