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

C11H7BrF2N2O3S — CID 107537425

IUPAC2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C11H7BrF2N2O3S/c12-9-5(1-2-6(13)10(9)14)11-15-7(19-16-11)3-20-4-8(17)18/h1-2H,3-4H2,(H,17,18)
InChIKeyXBGCTGKCBFGKSR-UHFFFAOYSA-N
MW365.16 g/mol
LogP3.10
Rot. Bonds5

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

2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 107537425) has the molecular formula C11H7BrF2N2O3S and a molecular weight of 365.16 g/mol. Its IUPAC name is 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID107537425
Molecular FormulaC11H7BrF2N2O3S
Molecular Weight365.16 g/mol
Exact Mass363.93
IUPAC Name2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(-c2ccc(F)c(F)c2Br)no1
InChIInChI=1S/C11H7BrF2N2O3S/c12-9-5(1-2-6(13)10(9)14)11-15-7(19-16-11)3-20-4-8(17)18/h1-2H,3-4H2,(H,17,18)
InChIKeyXBGCTGKCBFGKSR-UHFFFAOYSA-N
XLogP3.10
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.16
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 106818943
2-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 107537161
3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 107537299
5-(azetidin-3-ylmethyl)-3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazole
CID 107537229
2-[[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 136984587
2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]acetic acid
CID 112683746
4-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107541448
N-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 107537171
3-(2-bromo-3,4-difluorophenyl)-5-(pyrrolidin-2-ylmethyl)-1,2,4-oxadiazole
CID 107537313
[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]hydrazine
CID 107539893
2-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 112682859
3-[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 107541027

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 107537425) is 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is O=C(O)CSCc1nc(-c2ccc(F)c(F)c2Br)no1.
What is the InChIKey of 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is XBGCTGKCBFGKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF2N2O3S/c12-9-5(1-2-6(13)10(9)14)11-15-7(19-16-11)3-20-4-8(17)18/h1-2H,3-4H2,(H,17,18).
What are the key properties of 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 365.16 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 107537425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).