(4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C16H10BrClN2O3S — CID 3127703

IUPAC(4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccccc2Cl)o1)Oc1ccc(Br)cc1
InChIInChI=1S/C16H10BrClN2O3S/c17-10-5-7-11(8-6-10)22-14(21)9-24-16-20-19-15(23-16)12-3-1-2-4-13(12)18/h1-8H,9H2
InChIKeyQLVWARVBMFSEGA-UHFFFAOYSA-N
MW425.69 g/mol
LogP4.85
Rot. Bonds5

About (4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

(4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 3127703) has the molecular formula C16H10BrClN2O3S and a molecular weight of 425.69 g/mol. Its IUPAC name is (4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Name(4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID3127703
Molecular FormulaC16H10BrClN2O3S
Molecular Weight425.69 g/mol
Exact Mass423.93
IUPAC Name(4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccccc2Cl)o1)Oc1ccc(Br)cc1
InChIInChI=1S/C16H10BrClN2O3S/c17-10-5-7-11(8-6-10)22-14(21)9-24-16-20-19-15(23-16)12-3-1-2-4-13(12)18/h1-8H,9H2
InChIKeyQLVWARVBMFSEGA-UHFFFAOYSA-N
XLogP4.85
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.69
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of (4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 3127703) is (4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for (4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for (4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is O=C(CSc1nnc(-c2ccccc2Cl)o1)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is QLVWARVBMFSEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClN2O3S/c17-10-5-7-11(8-6-10)22-14(21)9-24-16-20-19-15(23-16)12-3-1-2-4-13(12)18/h1-8H,9H2.
What are the key properties of (4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
(4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 425.69 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 3127703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).