2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione

C18H12BrN3O3S — CID 5243208

IUPAC2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C18H12BrN3O3S/c19-14-8-4-3-7-13(14)15-20-21-18(25-15)26-10-9-22-16(23)11-5-1-2-6-12(11)17(22)24/h1-8H,9-10H2
InChIKeyCQRNNPIOOVEPPU-UHFFFAOYSA-N
MW430.28 g/mol
LogP3.89
Rot. Bonds5

About 2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione

2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 5243208) has the molecular formula C18H12BrN3O3S and a molecular weight of 430.28 g/mol. Its IUPAC name is 2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID5243208
Molecular FormulaC18H12BrN3O3S
Molecular Weight430.28 g/mol
Exact Mass428.98
IUPAC Name2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C18H12BrN3O3S/c19-14-8-4-3-7-13(14)15-20-21-18(25-15)26-10-9-22-16(23)11-5-1-2-6-12(11)17(22)24/h1-8H,9-10H2
InChIKeyCQRNNPIOOVEPPU-UHFFFAOYSA-N
XLogP3.89
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4813620
2-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 7633238
2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4783431
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7459288
2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole
CID 56734291
2-(2-bromophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29183417
2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 9422565
ethyl N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 3957367
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 99139286
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-chlorophenyl)acetamide
CID 1114537
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-oxochromen-6-yl)acetamide
CID 3913044
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31101446

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 5243208) is 2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is CQRNNPIOOVEPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O3S/c19-14-8-4-3-7-13(14)15-20-21-18(25-15)26-10-9-22-16(23)11-5-1-2-6-12(11)17(22)24/h1-8H,9-10H2.
What are the key properties of 2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 430.28 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 5243208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).