ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one

C22H30N2O4S — CID 142473113

IUPACethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one
SMILESCC.CC.CCSc1ccccc1C(=O)O.Cc1ccc(-c2nc(=O)[nH]o2)cc1
InChIInChI=1S/C9H8N2O2.C9H10O2S.2C2H6/c1-6-2-4-7(5-3-6)8-10-9(12)11-13-8;1-2-12-8-6-4-3-5-7(8)9(10)11;2*1-2/h2-5H,1H3,(H,11,12);3-6H,2H2,1H3,(H,10,11);2*1-2H3
InChIKeyRUKUKGUXKLVBSQ-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.89
Rot. Bonds4

About ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one

ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one (PubChem CID 142473113) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one.

Molecular Properties

Compound Nameethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one
PubChem CID142473113
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Nameethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one
SMILESCC.CC.CCSc1ccccc1C(=O)O.Cc1ccc(-c2nc(=O)[nH]o2)cc1
InChIInChI=1S/C9H8N2O2.C9H10O2S.2C2H6/c1-6-2-4-7(5-3-6)8-10-9(12)11-13-8;1-2-12-8-6-4-3-5-7(8)9(10)11;2*1-2/h2-5H,1H3,(H,11,12);3-6H,2H2,1H3,(H,10,11);2*1-2H3
InChIKeyRUKUKGUXKLVBSQ-UHFFFAOYSA-N
XLogP5.89
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one?
The IUPAC name of ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one (CID 142473113) is ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one.
What is the SMILES notation for ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one?
The canonical SMILES for ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one is CC.CC.CCSc1ccccc1C(=O)O.Cc1ccc(-c2nc(=O)[nH]o2)cc1.
What is the InChIKey of ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one?
The InChIKey is RUKUKGUXKLVBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.C9H10O2S.2C2H6/c1-6-2-4-7(5-3-6)8-10-9(12)11-13-8;1-2-12-8-6-4-3-5-7(8)9(10)11;2*1-2/h2-5H,1H3,(H,11,12);3-6H,2H2,1H3,(H,10,11);2*1-2H3.
What are the key properties of ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one?
ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one has a molecular weight of 418.56 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethylsulfanylbenzoic acid;5-(4-methylphenyl)-1,2,4-oxadiazol-3-one is sourced from PubChem (CID 142473113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).