methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C12H12N2O5S2 — CID 15954026

IUPACmethyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C12H12N2O5S2/c1-18-11(15)7-20-12-14-13-10(19-12)8-21(16,17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyBNCXRGXBGJZAPU-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.31
Rot. Bonds6

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

methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 15954026) has the molecular formula C12H12N2O5S2 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID15954026
Molecular FormulaC12H12N2O5S2
Molecular Weight328.37 g/mol
Exact Mass328.02
IUPAC Namemethyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(CS(=O)(=O)c2ccccc2)o1
InChIInChI=1S/C12H12N2O5S2/c1-18-11(15)7-20-12-14-13-10(19-12)8-21(16,17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyBNCXRGXBGJZAPU-UHFFFAOYSA-N
XLogP1.31
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate 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-[1-(Benzenesulfonyl)propyl]-5-pentylsulfanyl-1,3,4-oxadiazole
CID 15954023
2-[1-(Benzenesulfonyl)ethyl]-5-butylsulfanyl-1,3,4-oxadiazole
CID 15954024
2-(Benzenesulfonylmethyl)-5-butylsulfanyl-1,3,4-oxadiazole
CID 15954027
2-(((4-Chlorophenyl)sulfonyl)methyl)-5-(methylsulfonyl)-1,3,4-oxadiazole
CID 141519779
2-Benzenesulfonylmethyl-5-trifluoromethyl-[1,3,4]oxadiazole
CID 67267429
2-Ethylsulfanyl-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 141463346
2-[(4-Fluorophenyl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 141463348
2-Ethylsulfanyl-5-[(4-fluorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
CID 141517465
2-[(4-Fluorophenyl)sulfonylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 141517470
5-[(4-Fluorophenyl)sulfonylmethyl]-1,3,4-oxadiazole-2-sulfonic acid
CID 141519773
2-[(4-Fluorophenyl)sulfonylmethyl]-5-methylsulfonyl-1,3,4-oxadiazole
CID 141519774
2-[(4-Fluorophenyl)sulfonylmethyl]-1,3,4-oxadiazole
CID 174906529

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 15954026) is methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(CS(=O)(=O)c2ccccc2)o1.
What is the InChIKey of methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is BNCXRGXBGJZAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S2/c1-18-11(15)7-20-12-14-13-10(19-12)8-21(16,17)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 328.37 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(benzenesulfonylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 15954026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).