(3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C28H24N2O2S2 — CID 126339522

IUPAC(3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C28H24N2O2S2/c31-26-21-13-7-8-14-22(21)27(32)30(26)20-15-16-23-24(17-20)33-28(29-23)34-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,15-17,21-22,25H,7-8,13-14H2/t21-,22-/m1/s1
InChIKeyGUVZUPGIHZCPEX-FGZHOGPDSA-N
MW484.65 g/mol
LogP6.86
Rot. Bonds5

About (3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 126339522) has the molecular formula C28H24N2O2S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is (3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID126339522
Molecular FormulaC28H24N2O2S2
Molecular Weight484.65 g/mol
Exact Mass484.13
IUPAC Name(3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1
InChIInChI=1S/C28H24N2O2S2/c31-26-21-13-7-8-14-22(21)27(32)30(26)20-15-16-23-24(17-20)33-28(29-23)34-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,15-17,21-22,25H,7-8,13-14H2/t21-,22-/m1/s1
InChIKeyGUVZUPGIHZCPEX-FGZHOGPDSA-N
XLogP6.86
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-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

2-[[6-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 126343579
2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 124553144
2-[[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17389111
2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 126343342
(3aR,7aS)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2301112
(3aR,7aR)-2-(1,3-benzothiazol-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2253497
(1S,2S,6R,7R)-4-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1379559
2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
CID 699035
[(1R)-1-phenylethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 27210030
[(1S)-1-phenylethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 92517214
(1R,2S,6S,7R)-4-[2-[(1R)-cyclohex-2-en-1-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98539807
3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
CID 1364156

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 126339522) is (3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc2nc(SC(c3ccccc3)c3ccccc3)sc2c1.
What is the InChIKey of (3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is GUVZUPGIHZCPEX-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H24N2O2S2/c31-26-21-13-7-8-14-22(21)27(32)30(26)20-15-16-23-24(17-20)33-28(29-23)34-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,15-17,21-22,25H,7-8,13-14H2/t21-,22-/m1/s1.
What are the key properties of (3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 484.65 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-(2-benzhydrylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 126339522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).