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

C22H19N3O2S — CID 102197378

IUPAC(5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione
SMILESCc1ccc([C@H]2Cc3nc(N)sc3[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C22H19N3O2S/c1-12-7-9-13(10-8-12)15-11-16-19(28-22(23)24-16)18-17(15)20(26)25(21(18)27)14-5-3-2-4-6-14/h2-10,15,17-18H,11H2,1H3,(H2,23,24)/t15-,17+,18+/m1/s1
InChIKeyJFIOTIFSSVKUKO-NJAFHUGGSA-N
MW389.48 g/mol
LogP3.65
Rot. Bonds2

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

(5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione (PubChem CID 102197378) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione.

Molecular Properties

Compound Name(5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione
PubChem CID102197378
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione
SMILESCc1ccc([C@H]2Cc3nc(N)sc3[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C22H19N3O2S/c1-12-7-9-13(10-8-12)15-11-16-19(28-22(23)24-16)18-17(15)20(26)25(21(18)27)14-5-3-2-4-6-14/h2-10,15,17-18H,11H2,1H3,(H2,23,24)/t15-,17+,18+/m1/s1
InChIKeyJFIOTIFSSVKUKO-NJAFHUGGSA-N
XLogP3.65
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R,5aR,8aS)-4-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-2-methyl-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione;bis(dichloromethane)
CID 139090368
(3aR,4S,7S,7aS)-2,4,7-triphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100871293
(3aR,4R,7S,7aS)-2-(3-methylphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11890781
(3S,3aR)-3-methyl-5-(4-methylphenyl)-2-phenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 102063324
(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
(1R,2R,6R,7S)-4-phenyl-4-azatricyclo[5.2.2.02,6]undecane-3,5,8,10-tetrone
CID 98343423
(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,8R,9S,13R)-11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 7367675
(3aR,6aR)-3-(4-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98218781
(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
2-(3,5-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2925171
(3aR,7aR)-5,6-dimethyl-2-(4-methylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6951465

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione?
The IUPAC name of (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) is (5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione.
What is the SMILES notation for (5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione?
The canonical SMILES for (5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione is Cc1ccc([C@H]2Cc3nc(N)sc3[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of (5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione?
The InChIKey is JFIOTIFSSVKUKO-NJAFHUGGSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-12-7-9-13(10-8-12)15-11-16-19(28-22(23)24-16)18-17(15)20(26)25(21(18)27)14-5-3-2-4-6-14/h2-10,15,17-18H,11H2,1H3,(H2,23,24)/t15-,17+,18+/m1/s1.
What are the key properties of (5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione?
(5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione has a molecular weight of 389.48 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR)-2-amino-5-(4-methylphenyl)-7-phenyl-4,5,5a,8a-tetrahydropyrrolo[3,4-g][1,3]benzothiazole-6,8-dione is sourced from PubChem (CID 102197378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).