1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione

C24H18N2O3S — CID 2928312

IUPAC1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(SCc2ccccc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H18N2O3S/c27-22-14-21(30-15-16-6-2-1-3-7-16)24(28)26(22)18-12-10-17(11-13-18)23-25-19-8-4-5-9-20(19)29-23/h1-13,21H,14-15H2
InChIKeyCPOVCYWMPRPQJT-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.06
Rot. Bonds5

About 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione

1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione (PubChem CID 2928312) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione
PubChem CID2928312
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(SCc2ccccc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H18N2O3S/c27-22-14-21(30-15-16-6-2-1-3-7-16)24(28)26(22)18-12-10-17(11-13-18)23-25-19-8-4-5-9-20(19)29-23/h1-13,21H,14-15H2
InChIKeyCPOVCYWMPRPQJT-UHFFFAOYSA-N
XLogP5.06
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1311200
3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2888961
(3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 875245
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-benzylbenzenesulfonamide
CID 23830780
[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823418
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione
CID 5066533
N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23101363
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-(2-methylbutan-2-yl)-2-phenylacetamide
CID 23915149
3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 5066691
2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 23997420
[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
CID 87048559
2-amino-6-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-4-cyclopropylpyridine-3,5-dicarbonitrile
CID 99129698

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione (CID 2928312) is 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione is O=C1CC(SCc2ccccc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione?
The InChIKey is CPOVCYWMPRPQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O3S/c27-22-14-21(30-15-16-6-2-1-3-7-16)24(28)26(22)18-12-10-17(11-13-18)23-25-19-8-4-5-9-20(19)29-23/h1-13,21H,14-15H2.
What are the key properties of 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione?
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione has a molecular weight of 414.49 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2928312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).