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

C18H12ClN3O3S — CID 4813620

IUPAC2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H12ClN3O3S/c19-12-7-5-11(6-8-12)15-20-21-18(25-15)26-10-9-22-16(23)13-3-1-2-4-14(13)17(22)24/h1-8H,9-10H2
InChIKeyHRXAFWLGMQMOIZ-UHFFFAOYSA-N
MW385.83 g/mol
LogP3.78
Rot. Bonds5

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

2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 4813620) has the molecular formula C18H12ClN3O3S and a molecular weight of 385.83 g/mol. Its IUPAC name is 2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID4813620
Molecular FormulaC18H12ClN3O3S
Molecular Weight385.83 g/mol
Exact Mass385.03
IUPAC Name2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H12ClN3O3S/c19-12-7-5-11(6-8-12)15-20-21-18(25-15)26-10-9-22-16(23)13-3-1-2-4-14(13)17(22)24/h1-8H,9-10H2
InChIKeyHRXAFWLGMQMOIZ-UHFFFAOYSA-N
XLogP3.78
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 7633238
2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5243208
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7459288
2-[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 4783431
2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 54132706
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine
CID 39369238
N-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4172136
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 4814680
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 9422565
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]isoindole-1,3-dione
CID 8551981

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione (CID 4813620) is 2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is HRXAFWLGMQMOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O3S/c19-12-7-5-11(6-8-12)15-20-21-18(25-15)26-10-9-22-16(23)13-3-1-2-4-14(13)17(22)24/h1-8H,9-10H2.
What are the key properties of 2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 385.83 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 4813620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).