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

C12H11ClN2O4S — CID 106818943

IUPAC2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCOc1cc(Cl)ccc1-c1noc(CSCC(=O)O)n1
InChIInChI=1S/C12H11ClN2O4S/c1-18-9-4-7(13)2-3-8(9)12-14-10(19-15-12)5-20-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyJSWLEWNGZGAXGV-UHFFFAOYSA-N
MW314.75 g/mol
LogP2.72
Rot. Bonds6

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

2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 106818943) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID106818943
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESCOc1cc(Cl)ccc1-c1noc(CSCC(=O)O)n1
InChIInChI=1S/C12H11ClN2O4S/c1-18-9-4-7(13)2-3-8(9)12-14-10(19-15-12)5-20-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyJSWLEWNGZGAXGV-UHFFFAOYSA-N
XLogP2.72
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid with MolForge

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Related Compounds

2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 106819882
ethyl 2-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 106818962
2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 107537425
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 112682859
2-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-prop-2-ynylacetamide
CID 51100882
N-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 106818714
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 20912675
5-(azetidin-3-ylmethyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818688
1-[3-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 19332731
5-(1-bromopropyl)-3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 106818575
3-chloro-N-[[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 99994482
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 60540970

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 106818943) is 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is COc1cc(Cl)ccc1-c1noc(CSCC(=O)O)n1.
What is the InChIKey of 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is JSWLEWNGZGAXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c1-18-9-4-7(13)2-3-8(9)12-14-10(19-15-12)5-20-6-11(16)17/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 314.75 g/mol, XLogP of 2.72, 6 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]methylsulfanyl]acetic acid is sourced from PubChem (CID 106818943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).