(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione

C24H18N2O3S — CID 1311200

IUPAC(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
SMILESCc1ccc(S[C@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1
InChIInChI=1S/C24H18N2O3S/c1-15-6-12-18(13-7-15)30-21-14-22(27)26(24(21)28)17-10-8-16(9-11-17)23-25-19-4-2-3-5-20(19)29-23/h2-13,21H,14H2,1H3/t21-/m0/s1
InChIKeyPAOTYCVTPMADLF-NRFANRHFSA-N
MW414.49 g/mol
LogP5.23
Rot. Bonds4

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

(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione (PubChem CID 1311200) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
PubChem CID1311200
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
SMILESCc1ccc(S[C@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1
InChIInChI=1S/C24H18N2O3S/c1-15-6-12-18(13-7-15)30-21-14-22(27)26(24(21)28)17-10-8-16(9-11-17)23-25-19-4-2-3-5-20(19)29-23/h2-13,21H,14H2,1H3/t21-/m0/s1
InChIKeyPAOTYCVTPMADLF-NRFANRHFSA-N
XLogP5.23
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23101363
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione
CID 2928312
[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823418
2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 23997420
(3S)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1487266
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
[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
CID 87048559
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2-fluoro-N-[(4-methylphenyl)methyl]benzamide
CID 23803496
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-prop-2-enylbenzamide
CID 23832427
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1038336
N-[(Z)-3-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21173088
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-2,3,5,6-tetramethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 23830776

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione (CID 1311200) is (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione is Cc1ccc(S[C@H]2CC(=O)N(c3ccc(-c4nc5ccccc5o4)cc3)C2=O)cc1.
What is the InChIKey of (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione?
The InChIKey is PAOTYCVTPMADLF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H18N2O3S/c1-15-6-12-18(13-7-15)30-21-14-22(27)26(24(21)28)17-10-8-16(9-11-17)23-25-19-4-2-3-5-20(19)29-23/h2-13,21H,14H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione?
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione has a molecular weight of 414.49 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 1311200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).