[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate

C21H19ClN2O4S — CID 55405536

IUPAC[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate
SMILESO=C(OCc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1SCC1CCCO1
InChIInChI=1S/C21H19ClN2O4S/c22-15-9-7-14(8-10-15)20-23-19(28-24-20)12-27-21(25)17-5-1-2-6-18(17)29-13-16-4-3-11-26-16/h1-2,5-10,16H,3-4,11-13H2
InChIKeySQZVDCGBAQYUKP-UHFFFAOYSA-N
MW430.91 g/mol
LogP5.02
Rot. Bonds7

About [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate (PubChem CID 55405536) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate
PubChem CID55405536
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate
SMILESO=C(OCc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1SCC1CCCO1
InChIInChI=1S/C21H19ClN2O4S/c22-15-9-7-14(8-10-15)20-23-19(28-24-20)12-27-21(25)17-5-1-2-6-18(17)29-13-16-4-3-11-26-16/h1-2,5-10,16H,3-4,11-13H2
InChIKeySQZVDCGBAQYUKP-UHFFFAOYSA-N
XLogP5.02
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.91
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405439
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478384
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478397
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 29127086
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
CID 8520210
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,6-dimethoxybenzoate
CID 8513481
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403602
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733869
[2-(N-methylanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733089

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The IUPAC name of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate (CID 55405536) is [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The canonical SMILES for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate is O=C(OCc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1SCC1CCCO1.
What is the InChIKey of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate?
The InChIKey is SQZVDCGBAQYUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c22-15-9-7-14(8-10-15)20-23-19(28-24-20)12-27-21(25)17-5-1-2-6-18(17)29-13-16-4-3-11-26-16/h1-2,5-10,16H,3-4,11-13H2.
What are the key properties of [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate?
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate has a molecular weight of 430.91 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 55405536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).