(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate

C14H8BrClN2O3S — CID 26753572

IUPAC(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1cc(Br)ccc1Cl
InChIInChI=1S/C14H8BrClN2O3S/c15-9-1-2-11(16)10(5-9)14(19)20-6-12-17-13(18-21-12)8-3-4-22-7-8/h1-5,7H,6H2
InChIKeyIFYJSKOPUDJCJE-UHFFFAOYSA-N
MW399.65 g/mol
LogP4.57
Rot. Bonds4

About (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate (PubChem CID 26753572) has the molecular formula C14H8BrClN2O3S and a molecular weight of 399.65 g/mol. Its IUPAC name is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
PubChem CID26753572
Molecular FormulaC14H8BrClN2O3S
Molecular Weight399.65 g/mol
Exact Mass397.91
IUPAC Name(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
SMILESO=C(OCc1nc(-c2ccsc2)no1)c1cc(Br)ccc1Cl
InChIInChI=1S/C14H8BrClN2O3S/c15-9-1-2-11(16)10(5-9)14(19)20-6-12-17-13(18-21-12)8-3-4-22-7-8/h1-5,7H,6H2
InChIKeyIFYJSKOPUDJCJE-UHFFFAOYSA-N
XLogP4.57
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.65
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 3,5-dichlorobenzoate
CID 26764804
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromopyridine-3-carboxylate
CID 26763453
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2,4-dihydroxybenzoate
CID 8952733
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-iodobenzoate
CID 26735067
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 46620436
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-(1,3-oxazol-5-yl)benzoate
CID 55835338
(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
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylthiophene-2-carboxylate
CID 51047379
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528234
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 9383864
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-2-fluorobenzoate
CID 9388074

Frequently Asked Questions

What is the IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate?
The IUPAC name of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate (CID 26753572) is (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate.
What is the SMILES notation for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate?
The canonical SMILES for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate is O=C(OCc1nc(-c2ccsc2)no1)c1cc(Br)ccc1Cl.
What is the InChIKey of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate?
The InChIKey is IFYJSKOPUDJCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClN2O3S/c15-9-1-2-11(16)10(5-9)14(19)20-6-12-17-13(18-21-12)8-3-4-22-7-8/h1-5,7H,6H2.
What are the key properties of (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate?
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate has a molecular weight of 399.65 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 26753572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).