[3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane

C32H48N2O6S4Si2 — CID 57142754

IUPAC[3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane
SMILESCCO[Si](CCC(SSC(CC[Si](OCC)(OCC)OCC)c1nc2ccccc2s1)c1nc2ccccc2s1)(OCC)OCC
InChIInChI=1S/C32H48N2O6S4Si2/c1-7-35-45(36-8-2,37-9-3)23-21-29(31-33-25-17-13-15-19-27(25)41-31)43-44-30(32-34-26-18-14-16-20-28(26)42-32)22-24-46(38-10-4,39-11-5)40-12-6/h13-20,29-30H,7-12,21-24H2,1-6H3
InChIKeyHGOFWWQABPICLX-UHFFFAOYSA-N
MW741.18 g/mol
LogP9.95
Rot. Bonds23

About [3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane

[3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane (PubChem CID 57142754) has the molecular formula C32H48N2O6S4Si2 and a molecular weight of 741.18 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane
PubChem CID57142754
Molecular FormulaC32H48N2O6S4Si2
Molecular Weight741.18 g/mol
Exact Mass740.19
IUPAC Name[3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane
SMILESCCO[Si](CCC(SSC(CC[Si](OCC)(OCC)OCC)c1nc2ccccc2s1)c1nc2ccccc2s1)(OCC)OCC
InChIInChI=1S/C32H48N2O6S4Si2/c1-7-35-45(36-8-2,37-9-3)23-21-29(31-33-25-17-13-15-19-27(25)41-31)43-44-30(32-34-26-18-14-16-20-28(26)42-32)22-24-46(38-10-4,39-11-5)40-12-6/h13-20,29-30H,7-12,21-24H2,1-6H3
InChIKeyHGOFWWQABPICLX-UHFFFAOYSA-N
XLogP9.95
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.18
LogP ≤ 59.95
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'}

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Related Compounds

[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
3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane
CID 54262910
2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane
CID 57007452
1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
CID 59228635
2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
CID 139653481
3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane
CID 21479869
CID 173322757
CID 173322757
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
2-(1,3-benzothiazol-2-yl)propyl-trioctoxysilane
CID 173322755
ethyl 3-(1,3-benzothiazol-2-yl)-4-ethoxy-4-sulfanylidenebutanoate
CID 88658515
[1,3-benzothiazol-2-yl(phenyl)methoxy]-trimethylsilane
CID 13485204

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane (CID 57142754) is [3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane is CCO[Si](CCC(SSC(CC[Si](OCC)(OCC)OCC)c1nc2ccccc2s1)c1nc2ccccc2s1)(OCC)OCC.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane?
The InChIKey is HGOFWWQABPICLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O6S4Si2/c1-7-35-45(36-8-2,37-9-3)23-21-29(31-33-25-17-13-15-19-27(25)41-31)43-44-30(32-34-26-18-14-16-20-28(26)42-32)22-24-46(38-10-4,39-11-5)40-12-6/h13-20,29-30H,7-12,21-24H2,1-6H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane?
[3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane has a molecular weight of 741.18 g/mol, XLogP of 9.95, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane is sourced from PubChem (CID 57142754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).