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

C16H11BrN2O3S — CID 1132616

IUPAC(4-bromophenyl) 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccccc2)o1)Oc1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O3S/c17-12-6-8-13(9-7-12)21-14(20)10-23-16-19-18-15(22-16)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyFMEKXRHIBOTKDK-UHFFFAOYSA-N
MW391.25 g/mol
LogP4.20
Rot. Bonds5

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

(4-bromophenyl) 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (PubChem CID 1132616) has the molecular formula C16H11BrN2O3S and a molecular weight of 391.25 g/mol. Its IUPAC name is (4-bromophenyl) 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Name(4-bromophenyl) 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
PubChem CID1132616
Molecular FormulaC16H11BrN2O3S
Molecular Weight391.25 g/mol
Exact Mass389.97
IUPAC Name(4-bromophenyl) 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2ccccc2)o1)Oc1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O3S/c17-12-6-8-13(9-7-12)21-14(20)10-23-16-19-18-15(22-16)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyFMEKXRHIBOTKDK-UHFFFAOYSA-N
XLogP4.20
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.20
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-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of (4-bromophenyl) 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (CID 1132616) is (4-bromophenyl) 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for (4-bromophenyl) 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for (4-bromophenyl) 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is O=C(CSc1nnc(-c2ccccc2)o1)Oc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl) 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The InChIKey is FMEKXRHIBOTKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3S/c17-12-6-8-13(9-7-12)21-14(20)10-23-16-19-18-15(22-16)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of (4-bromophenyl) 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
(4-bromophenyl) 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate has a molecular weight of 391.25 g/mol, XLogP of 4.20, 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-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 1132616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).