4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol

C24H28N4O4SSi — CID 136650245

IUPAC4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO[Si](C)(C)C(C)(C)C)C=CC3(C)O2)c2nsnc12
InChIInChI=1S/C24H28N4O4SSi/c1-22(2,3)34(6,7)31-13-12-24-11-10-23(4,32-24)16-17(24)21(30)28(20(16)29)15-9-8-14(25-5)18-19(15)27-33-26-18/h8-11,29-30H,12-13H2,1-4,6-7H3
InChIKeyUUMMIJFQHNZWOM-UHFFFAOYSA-N
MW496.67 g/mol
LogP5.87
Rot. Bonds5

About 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol

4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol (PubChem CID 136650245) has the molecular formula C24H28N4O4SSi and a molecular weight of 496.67 g/mol. Its IUPAC name is 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol
PubChem CID136650245
Molecular FormulaC24H28N4O4SSi
Molecular Weight496.67 g/mol
Exact Mass496.16
IUPAC Name4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol
SMILES[C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO[Si](C)(C)C(C)(C)C)C=CC3(C)O2)c2nsnc12
InChIInChI=1S/C24H28N4O4SSi/c1-22(2,3)34(6,7)31-13-12-24-11-10-23(4,32-24)16-17(24)21(30)28(20(16)29)15-9-8-14(25-5)18-19(15)27-33-26-18/h8-11,29-30H,12-13H2,1-4,6-7H3
InChIKeyUUMMIJFQHNZWOM-UHFFFAOYSA-N
XLogP5.87
TPSA93.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.67
LogP ≤ 55.87
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-4,7-epoxyisoindole-1,3-diol
CID 90794733
(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
(5S)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-7-methyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5,6-tetrol
CID 91517053
7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(4-isocyanonaphthalen-1-yl)-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
CID 90899223
5-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90877756
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[4-isocyano-3-(trifluoromethyl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90973030
4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90829307
tert-butyl-[(4,5-dibromo-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl)methoxy]-dimethylsilane
CID 102194821
4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395018
(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]butanoic acid
CID 58433537
(5S)-4,7-dimethyl-2-(4-methyl-2,1,3-benzothiadiazol-5-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 136660243
(3aS,4R,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-ol
CID 10710402

Frequently Asked Questions

What is the IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol (CID 136650245) is 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol is [C-]#[N+]c1ccc(-n2c(O)c3c(c2O)C2(CCO[Si](C)(C)C(C)(C)C)C=CC3(C)O2)c2nsnc12.
What is the InChIKey of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol?
The InChIKey is UUMMIJFQHNZWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4SSi/c1-22(2,3)34(6,7)31-13-12-24-11-10-23(4,32-24)16-17(24)21(30)28(20(16)29)15-9-8-14(25-5)18-19(15)27-33-26-18/h8-11,29-30H,12-13H2,1-4,6-7H3.
What are the key properties of 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol?
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol has a molecular weight of 496.67 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(7-isocyano-2,1,3-benzothiadiazol-4-yl)-7-methyl-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 136650245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).