(3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C24H30N4O5SSi — CID 58745955

IUPAC(3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(CCO[Si](C)(C)C(C)(C)C)C[C@H]2O)c2nsnc12
InChIInChI=1S/C24H30N4O5SSi/c1-22(2,3)35(6,7)32-11-10-24-12-15(29)23(4,33-24)16-17(24)21(31)28(20(16)30)14-9-8-13(25-5)18-19(14)27-34-26-18/h8-9,15-17,29H,10-12H2,1-4,6-7H3/t15-,16-,17+,23?,24?/m1/s1
InChIKeyLWJVLXGSOQVIGU-RPOUUZPESA-N
MW514.68 g/mol
LogP4.05
Rot. Bonds5

About (3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 58745955) has the molecular formula C24H30N4O5SSi and a molecular weight of 514.68 g/mol. Its IUPAC name is (3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID58745955
Molecular FormulaC24H30N4O5SSi
Molecular Weight514.68 g/mol
Exact Mass514.17
IUPAC Name(3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(CCO[Si](C)(C)C(C)(C)C)C[C@H]2O)c2nsnc12
InChIInChI=1S/C24H30N4O5SSi/c1-22(2,3)35(6,7)32-11-10-24-12-15(29)23(4,33-24)16-17(24)21(31)28(20(16)30)14-9-8-13(25-5)18-19(14)27-34-26-18/h8-9,15-17,29H,10-12H2,1-4,6-7H3/t15-,16-,17+,23?,24?/m1/s1
InChIKeyLWJVLXGSOQVIGU-RPOUUZPESA-N
XLogP4.05
TPSA106.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.68
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 58745955) is (3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is [C-]#[N+]c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)OC3(CCO[Si](C)(C)C(C)(C)C)C[C@H]2O)c2nsnc12.
What is the InChIKey of (3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is LWJVLXGSOQVIGU-RPOUUZPESA-N. The full InChI is InChI=1S/C24H30N4O5SSi/c1-22(2,3)35(6,7)32-11-10-24-12-15(29)23(4,33-24)16-17(24)21(31)28(20(16)30)14-9-8-13(25-5)18-19(14)27-34-26-18/h8-9,15-17,29H,10-12H2,1-4,6-7H3/t15-,16-,17+,23?,24?/m1/s1.
What are the key properties of (3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 514.68 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-hydroxy-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-4-methyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 58745955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).