3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione

C20H18N2O3S — CID 11836391

IUPAC3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione
SMILESCC(C)c1ccc(N2C(=O)CC(Sc3nc4ccccc4o3)C2=O)cc1
InChIInChI=1S/C20H18N2O3S/c1-12(2)13-7-9-14(10-8-13)22-18(23)11-17(19(22)24)26-20-21-15-5-3-4-6-16(15)25-20/h3-10,12,17H,11H2,1-2H3
InChIKeyQDTYIVZFHWTUGU-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.38
Rot. Bonds4

About 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione

3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione (PubChem CID 11836391) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione
PubChem CID11836391
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione
SMILESCC(C)c1ccc(N2C(=O)CC(Sc3nc4ccccc4o3)C2=O)cc1
InChIInChI=1S/C20H18N2O3S/c1-12(2)13-7-9-14(10-8-13)22-18(23)11-17(19(22)24)26-20-21-15-5-3-4-6-16(15)25-20/h3-10,12,17H,11H2,1-2H3
InChIKeyQDTYIVZFHWTUGU-UHFFFAOYSA-N
XLogP4.38
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.38
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

2-(4-Nitro-benzylsulfanyl)-benzooxazole
CID 497456
1-(Benzoxazol-2-ylthio)-propan-2-one
CID 539510
(1R,2R)-2-[(1,3-benzoxazol-2-ylsulfanyl)methyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 9967252
1-(4-((Benzo[d]oxazol-2-ylthio)methyl)phenyl)-3,3-diethylazetidine-2,4-dione
CID 44626999
3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide
CID 714637
N-(p-(2-Benzoxazolyl)phenyl)maleimide
CID 85555
Benzoxazole, 2-(4-methoxybenzylthio)-
CID 578373
2-[(2-Nitrophenyl)methylthio]-1,3-benzoxazole
CID 497458
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(benzylcarbamoyl)acetamide
CID 2122382
2-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]thio]benzoxazole
CID 24949386
2-[[4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl]thio]benzoxazole
CID 24949534
2-[[6-[4-(2-Methoxyphenyl)-1-piperazinyl]hexyl]thio]benzoxazole
CID 24949535

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione (CID 11836391) is 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione is CC(C)c1ccc(N2C(=O)CC(Sc3nc4ccccc4o3)C2=O)cc1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione?
The InChIKey is QDTYIVZFHWTUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-12(2)13-7-9-14(10-8-13)22-18(23)11-17(19(22)24)26-20-21-15-5-3-4-6-16(15)25-20/h3-10,12,17H,11H2,1-2H3.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione?
3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione has a molecular weight of 366.44 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 11836391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).