(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H19ClN2O3S — CID 6561196

IUPAC(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-31-19-13-7-15(8-14-19)21-20-22(30-27(21)18-11-9-16(25)10-12-18)24(29)26(23(20)28)17-5-3-2-4-6-17/h2-14,20-22H,1H3/t20-,21-,22-/m0/s1
InChIKeyFPAWZWCFCCVLGZ-FKBYEOEOSA-N
MW450.95 g/mol
LogP5.11
Rot. Bonds4

About (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6561196) has the molecular formula C24H19ClN2O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID6561196
Molecular FormulaC24H19ClN2O3S
Molecular Weight450.95 g/mol
Exact Mass450.08
IUPAC Name(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClN2O3S/c1-31-19-13-7-15(8-14-19)21-20-22(30-27(21)18-11-9-16(25)10-12-18)24(29)26(23(20)28)17-5-3-2-4-6-17/h2-14,20-22H,1H3/t20-,21-,22-/m0/s1
InChIKeyFPAWZWCFCCVLGZ-FKBYEOEOSA-N
XLogP5.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.11
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

(3R,3aR,6aR)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98177857
(3R,3aR,6aS)-3-(4-methylsulfanylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7165496
(3S,3aR,6aS)-3-(4-methylsulfanylphenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1073075
(3S,3aR,6aR)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900
(3S,3aR,6aR)-3-(4-chlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7441422
(3R,3aR,6aS)-3-(4-tert-butylphenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51575805
(3S,3aS,6aS)-3-(4-methylsulfanylphenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51577731
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457098
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578705
(3R,3aR,6aR)-5-(2-fluorophenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27835655
(3S,3aR,6aR)-3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98349710
(3R,3aR,6aR)-5-(4-ethoxyphenyl)-3-(4-methylsulfanylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7896947

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6561196) is (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CSc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is FPAWZWCFCCVLGZ-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H19ClN2O3S/c1-31-19-13-7-15(8-14-19)21-20-22(30-27(21)18-11-9-16(25)10-12-18)24(29)26(23(20)28)17-5-3-2-4-6-17/h2-14,20-22H,1H3/t20-,21-,22-/m0/s1.
What are the key properties of (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 450.95 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6561196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).