(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate

C19H15N3O4S2 — CID 9383864

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
SMILESCc1cc(CSc2ccccc2C(=O)OCc2nc(-c3ccsc3)no2)no1
InChIInChI=1S/C19H15N3O4S2/c1-12-8-14(21-25-12)11-28-16-5-3-2-4-15(16)19(23)24-9-17-20-18(22-26-17)13-6-7-27-10-13/h2-8,10H,9,11H2,1H3
InChIKeyQTCYMNPPZJCRIB-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.74
Rot. Bonds7

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate (PubChem CID 9383864) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
PubChem CID9383864
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
SMILESCc1cc(CSc2ccccc2C(=O)OCc2nc(-c3ccsc3)no2)no1
InChIInChI=1S/C19H15N3O4S2/c1-12-8-14(21-25-12)11-28-16-5-3-2-4-15(16)19(23)24-9-17-20-18(22-26-17)13-6-7-27-10-13/h2-8,10H,9,11H2,1H3
InChIKeyQTCYMNPPZJCRIB-UHFFFAOYSA-N
XLogP4.74
TPSA91.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2,3-difluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 9380927
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18208639
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]pyridine-3-carboxylate
CID 24520869
(2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8647442
(5-acetyl-2-methoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8510785
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2,4-dihydroxybenzoate
CID 8952733
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478384
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
CID 26753572
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478397
[(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511492
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511319

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate (CID 9383864) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate is Cc1cc(CSc2ccccc2C(=O)OCc2nc(-c3ccsc3)no2)no1.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The InChIKey is QTCYMNPPZJCRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c1-12-8-14(21-25-12)11-28-16-5-3-2-4-15(16)19(23)24-9-17-20-18(22-26-17)13-6-7-27-10-13/h2-8,10H,9,11H2,1H3.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate has a molecular weight of 413.48 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 9383864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).