[2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane

C42H68N2O6S4Si2 — CID 57069957

IUPAC[2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane
SMILESCCC(C)O[Si](CC(SSC(C[Si](OC(C)CC)(OC(C)CC)OC(C)CC)c1nc2ccccc2s1)c1nc2ccccc2s1)(OC(C)CC)OC(C)CC
InChIInChI=1S/C42H68N2O6S4Si2/c1-13-29(7)45-55(46-30(8)14-2,47-31(9)15-3)27-39(41-43-35-23-19-21-25-37(35)51-41)53-54-40(42-44-36-24-20-22-26-38(36)52-42)28-56(48-32(10)16-4,49-33(11)17-5)50-34(12)18-6/h19-26,29-34,39-40H,13-18,27-28H2,1-12H3
InChIKeyFVZNTOCETNXKQI-UHFFFAOYSA-N
MW881.45 g/mol
LogP13.84
Rot. Bonds27

About [2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane

[2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane (PubChem CID 57069957) has the molecular formula C42H68N2O6S4Si2 and a molecular weight of 881.45 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane
PubChem CID57069957
Molecular FormulaC42H68N2O6S4Si2
Molecular Weight881.45 g/mol
Exact Mass880.35
IUPAC Name[2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane
SMILESCCC(C)O[Si](CC(SSC(C[Si](OC(C)CC)(OC(C)CC)OC(C)CC)c1nc2ccccc2s1)c1nc2ccccc2s1)(OC(C)CC)OC(C)CC
InChIInChI=1S/C42H68N2O6S4Si2/c1-13-29(7)45-55(46-30(8)14-2,47-31(9)15-3)27-39(41-43-35-23-19-21-25-37(35)51-41)53-54-40(42-44-36-24-20-22-26-38(36)52-42)28-56(48-32(10)16-4,49-33(11)17-5)50-34(12)18-6/h19-26,29-34,39-40H,13-18,27-28H2,1-12H3
InChIKeyFVZNTOCETNXKQI-UHFFFAOYSA-N
XLogP13.84
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.45
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane with MolForge

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Related Compounds

[3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane
CID 57142754
2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
CID 139653481
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
1-(1,3-benzothiazol-2-yl)-N-ethyl-3-methylpentan-1-amine
CID 43314724
2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane
CID 173322755
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
CID 173322757
CID 173322757
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
[1,3-benzothiazol-2-yl(phenyl)methoxy]-trimethylsilane
CID 13485204
2-hexadecan-3-yl-1,3-benzothiazole
CID 70411784
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115721848

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane (CID 57069957) is [2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane is CCC(C)O[Si](CC(SSC(C[Si](OC(C)CC)(OC(C)CC)OC(C)CC)c1nc2ccccc2s1)c1nc2ccccc2s1)(OC(C)CC)OC(C)CC.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane?
The InChIKey is FVZNTOCETNXKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68N2O6S4Si2/c1-13-29(7)45-55(46-30(8)14-2,47-31(9)15-3)27-39(41-43-35-23-19-21-25-37(35)51-41)53-54-40(42-44-36-24-20-22-26-38(36)52-42)28-56(48-32(10)16-4,49-33(11)17-5)50-34(12)18-6/h19-26,29-34,39-40H,13-18,27-28H2,1-12H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane?
[2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane has a molecular weight of 881.45 g/mol, XLogP of 13.84, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-2-tri(butan-2-yloxy)silylethyl]disulfanyl]ethyl]-tri(butan-2-yloxy)silane is sourced from PubChem (CID 57069957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).