2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane

C42H52N2O6S4Si2 — CID 57007452

IUPAC2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane
SMILESCCO[Si](CCc1ccc(SSc2ccc(CC[Si](OCC)(OCC)OCC)cc2-c2nc3ccccc3s2)c(-c2nc3ccccc3s2)c1)(OCC)OCC
InChIInChI=1S/C42H52N2O6S4Si2/c1-7-45-55(46-8-2,47-9-3)27-25-31-21-23-37(33(29-31)41-43-35-17-13-15-19-39(35)51-41)53-54-38-24-22-32(26-28-56(48-10-4,49-11-5)50-12-6)30-34(38)42-44-36-18-14-16-20-40(36)52-42/h13-24,29-30H,7-12,25-28H2,1-6H3
InChIKeySIPZYMCCRPAUJT-UHFFFAOYSA-N
MW865.33 g/mol
LogP12.22
Rot. Bonds23

About 2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane

2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane (PubChem CID 57007452) has the molecular formula C42H52N2O6S4Si2 and a molecular weight of 865.33 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane
PubChem CID57007452
Molecular FormulaC42H52N2O6S4Si2
Molecular Weight865.33 g/mol
Exact Mass864.22
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane
SMILESCCO[Si](CCc1ccc(SSc2ccc(CC[Si](OCC)(OCC)OCC)cc2-c2nc3ccccc3s2)c(-c2nc3ccccc3s2)c1)(OCC)OCC
InChIInChI=1S/C42H52N2O6S4Si2/c1-7-45-55(46-8-2,47-9-3)27-25-31-21-23-37(33(29-31)41-43-35-17-13-15-19-39(35)51-41)53-54-38-24-22-32(26-28-56(48-10-4,49-11-5)50-12-6)30-34(38)42-44-36-18-14-16-20-40(36)52-42/h13-24,29-30H,7-12,25-28H2,1-6H3
InChIKeySIPZYMCCRPAUJT-UHFFFAOYSA-N
XLogP12.22
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.33
LogP ≤ 512.22
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

[3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane
CID 57142754
3-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane
CID 21479869
3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane
CID 54262910
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
3-(1,3-benzothiazol-2-yl)-5-propan-2-ylthiophen-2-amine
CID 54886401
N-[2-(1,3-benzothiazol-2-yl)-4-ethylphenyl]acetamide
CID 132574675
2-(2-methylquinolin-3-yl)-1,3-benzothiazole
CID 163587218
2-[4-(ethylsulfanylmethyl)phenyl]-1,3-benzothiazole
CID 14762301
2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole
CID 132509007
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
[3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane
CID 21479876
2-[4-(1-bromoethyl)phenyl]ethyl-triethoxysilane
CID 66846155

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane (CID 57007452) is 2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane is CCO[Si](CCc1ccc(SSc2ccc(CC[Si](OCC)(OCC)OCC)cc2-c2nc3ccccc3s2)c(-c2nc3ccccc3s2)c1)(OCC)OCC.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane?
The InChIKey is SIPZYMCCRPAUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O6S4Si2/c1-7-45-55(46-8-2,47-9-3)27-25-31-21-23-37(33(29-31)41-43-35-17-13-15-19-39(35)51-41)53-54-38-24-22-32(26-28-56(48-10-4,49-11-5)50-12-6)30-34(38)42-44-36-18-14-16-20-40(36)52-42/h13-24,29-30H,7-12,25-28H2,1-6H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane?
2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane has a molecular weight of 865.33 g/mol, XLogP of 12.22, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-4-(2-triethoxysilylethyl)phenyl]disulfanyl]phenyl]ethyl-triethoxysilane is sourced from PubChem (CID 57007452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).