(5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione

C28H22N2O2S — CID 102076061

IUPAC(5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione
SMILESCc1ccc([C@H]2C=C3N=C(c4ccccc4)S[C@H]3[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C28H22N2O2S/c1-17-12-14-18(15-13-17)21-16-22-25(33-26(29-22)19-8-4-2-5-9-19)24-23(21)27(31)30(28(24)32)20-10-6-3-7-11-20/h2-16,21,23-25H,1H3/t21-,23+,24+,25-/m1/s1
InChIKeyRLUZVQIONNQXLJ-DDKRZIBASA-N
MW450.56 g/mol
LogP5.34
Rot. Bonds3

About (5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione

(5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione (PubChem CID 102076061) has the molecular formula C28H22N2O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is (5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione.

Molecular Properties

Compound Name(5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione
PubChem CID102076061
Molecular FormulaC28H22N2O2S
Molecular Weight450.56 g/mol
Exact Mass450.14
IUPAC Name(5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione
SMILESCc1ccc([C@H]2C=C3N=C(c4ccccc4)S[C@H]3[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C28H22N2O2S/c1-17-12-14-18(15-13-17)21-16-22-25(33-26(29-22)19-8-4-2-5-9-19)24-23(21)27(31)30(28(24)32)20-10-6-3-7-11-20/h2-16,21,23-25H,1H3/t21-,23+,24+,25-/m1/s1
InChIKeyRLUZVQIONNQXLJ-DDKRZIBASA-N
XLogP5.34
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione with MolForge

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Related Compounds

(3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126091167
6-(4-methoxyphenyl)-2,4-diphenyl-4a,7a-dihydro-4H-thiopyrano[2,3-c]pyrrole-5,7-dione
CID 138115692
(1S,6R,7S)-4-(4-methylphenyl)-8,9-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 163169901
(1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7108104
1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 2859111
(1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione
CID 11082952
(1S,2S,6S,7S)-10-benzhydrylidene-4-(4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053249
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
2-(3,5-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2925171
(1S,2S,6S,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378582
(1S,2R,6R,7S)-10-(1-phenylethylidene)-4-(4-phenylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126378591
(5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione
CID 102197378

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione?
The IUPAC name of (5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione (CID 102076061) is (5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione.
What is the SMILES notation for (5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione?
The canonical SMILES for (5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione is Cc1ccc([C@H]2C=C3N=C(c4ccccc4)S[C@H]3[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)cc1.
What is the InChIKey of (5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione?
The InChIKey is RLUZVQIONNQXLJ-DDKRZIBASA-N. The full InChI is InChI=1S/C28H22N2O2S/c1-17-12-14-18(15-13-17)21-16-22-25(33-26(29-22)19-8-4-2-5-9-19)24-23(21)27(31)30(28(24)32)20-10-6-3-7-11-20/h2-16,21,23-25H,1H3/t21-,23+,24+,25-/m1/s1.
What are the key properties of (5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione?
(5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione has a molecular weight of 450.56 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR,8bS)-5-(4-methylphenyl)-2,7-diphenyl-5,5a,8a,8b-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione is sourced from PubChem (CID 102076061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).