2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one

C23H15BrN4O2S — CID 2609902

IUPAC2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1
InChIInChI=1S/C23H15BrN4O2S/c24-18-12-6-4-10-16(18)21-27-26-20(30-21)14-31-23-25-19-13-7-5-11-17(19)22(29)28(23)15-8-2-1-3-9-15/h1-13H,14H2
InChIKeySHRXNOXHULSZED-UHFFFAOYSA-N
MW491.37 g/mol
LogP5.49
Rot. Bonds5

About 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one

2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one (PubChem CID 2609902) has the molecular formula C23H15BrN4O2S and a molecular weight of 491.37 g/mol. Its IUPAC name is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one
PubChem CID2609902
Molecular FormulaC23H15BrN4O2S
Molecular Weight491.37 g/mol
Exact Mass490.01
IUPAC Name2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1
InChIInChI=1S/C23H15BrN4O2S/c24-18-12-6-4-10-16(18)21-27-26-20(30-21)14-31-23-25-19-13-7-5-11-17(19)22(29)28(23)15-8-2-1-3-9-15/h1-13H,14H2
InChIKeySHRXNOXHULSZED-UHFFFAOYSA-N
XLogP5.49
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.37
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one (CID 2609902) is 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one is O=c1c2ccccc2nc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1.
What is the InChIKey of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one?
The InChIKey is SHRXNOXHULSZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O2S/c24-18-12-6-4-10-16(18)21-27-26-20(30-21)14-31-23-25-19-13-7-5-11-17(19)22(29)28(23)15-8-2-1-3-9-15/h1-13H,14H2.
What are the key properties of 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one?
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one has a molecular weight of 491.37 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 2609902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).