2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C24H30N2O4SSi — CID 22292619

IUPAC2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12C=CC(CCO[Si](C)(C)C(C)(C)C)(O1)C1C(=O)N(c3ccc4ncsc4c3)C(=O)C12
InChIInChI=1S/C24H30N2O4SSi/c1-22(2,3)32(5,6)29-12-11-24-10-9-23(4,30-24)18-19(24)21(28)26(20(18)27)15-7-8-16-17(13-15)31-14-25-16/h7-10,13-14,18-19H,11-12H2,1-6H3
InChIKeyOQYBTAQDTVQYAE-UHFFFAOYSA-N
MW470.67 g/mol
LogP4.91
Rot. Bonds5

About 2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 22292619) has the molecular formula C24H30N2O4SSi and a molecular weight of 470.67 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID22292619
Molecular FormulaC24H30N2O4SSi
Molecular Weight470.67 g/mol
Exact Mass470.17
IUPAC Name2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12C=CC(CCO[Si](C)(C)C(C)(C)C)(O1)C1C(=O)N(c3ccc4ncsc4c3)C(=O)C12
InChIInChI=1S/C24H30N2O4SSi/c1-22(2,3)32(5,6)29-12-11-24-10-9-23(4,30-24)18-19(24)21(28)26(20(18)27)15-7-8-16-17(13-15)31-14-25-16/h7-10,13-14,18-19H,11-12H2,1-6H3
InChIKeyOQYBTAQDTVQYAE-UHFFFAOYSA-N
XLogP4.91
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.67
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 22292619) is 2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is CC12C=CC(CCO[Si](C)(C)C(C)(C)C)(O1)C1C(=O)N(c3ccc4ncsc4c3)C(=O)C12.
What is the InChIKey of 2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is OQYBTAQDTVQYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4SSi/c1-22(2,3)32(5,6)29-12-11-24-10-9-23(4,30-24)18-19(24)21(28)26(20(18)27)15-7-8-16-17(13-15)31-14-25-16/h7-10,13-14,18-19H,11-12H2,1-6H3.
What are the key properties of 2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 470.67 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 22292619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).