ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate

C12H11ClN2O3S — CID 66143950

IUPACethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(CSc2ccc(Cl)cc2)no1
InChIInChI=1S/C12H11ClN2O3S/c1-2-17-12(16)11-14-10(15-18-11)7-19-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3
InChIKeyKAVDPZFWHNAKJA-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.19
Rot. Bonds5

About ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 66143950) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID66143950
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Nameethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(CSc2ccc(Cl)cc2)no1
InChIInChI=1S/C12H11ClN2O3S/c1-2-17-12(16)11-14-10(15-18-11)7-19-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3
InChIKeyKAVDPZFWHNAKJA-UHFFFAOYSA-N
XLogP3.19
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate 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

ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate
CID 65129690
ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate
CID 135255162
ethyl 3-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 63358352
1-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 66147101
ethyl 3-[(2-chlorophenoxy)methyl]-1,2,4-oxadiazole-5-carboxylate
CID 2743654
(1R)-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-3-methylbutan-1-amine
CID 104904228
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 66151736
5-(chloromethyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566316
ethyl 3-(3,5-dichlorophenyl)-1,2,4-oxadiazole-5-carboxylate
CID 107917947
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 115428146
2-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 66144794
3-amino-1-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 107837079

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate (CID 66143950) is ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(CSc2ccc(Cl)cc2)no1.
What is the InChIKey of ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is KAVDPZFWHNAKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-2-17-12(16)11-14-10(15-18-11)7-19-9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 298.75 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 66143950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).