3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane

C22H29NO3S4Si — CID 54262910

IUPAC3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane
SMILESCCO[Si](CCCc1ccccc1SSSc1nc2ccccc2s1)(OCC)OCC
InChIInChI=1S/C22H29NO3S4Si/c1-4-24-31(25-5-2,26-6-3)17-11-13-18-12-7-9-15-20(18)28-30-29-22-23-19-14-8-10-16-21(19)27-22/h7-10,12,14-16H,4-6,11,13,17H2,1-3H3
InChIKeyRETLEIYYJFILGX-UHFFFAOYSA-N
MW511.83 g/mol
LogP7.72
Rot. Bonds14

About 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane

3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane (PubChem CID 54262910) has the molecular formula C22H29NO3S4Si and a molecular weight of 511.83 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane
PubChem CID54262910
Molecular FormulaC22H29NO3S4Si
Molecular Weight511.83 g/mol
Exact Mass511.08
IUPAC Name3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane
SMILESCCO[Si](CCCc1ccccc1SSSc1nc2ccccc2s1)(OCC)OCC
InChIInChI=1S/C22H29NO3S4Si/c1-4-24-31(25-5-2,26-6-3)17-11-13-18-12-7-9-15-20(18)28-30-29-22-23-19-14-8-10-16-21(19)27-22/h7-10,12,14-16H,4-6,11,13,17H2,1-3H3
InChIKeyRETLEIYYJFILGX-UHFFFAOYSA-N
XLogP7.72
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-(1,3-benzothiazol-2-ylheptasulfanyl)-5-methylphenyl]propyl-triethoxysilane
CID 21479869
3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane
CID 21479973
[2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane
CID 21480007
[3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane
CID 21479876
[3-(1,3-benzothiazol-2-yl)-3-[[1-(1,3-benzothiazol-2-yl)-3-triethoxysilylpropyl]disulfanyl]propyl]-triethoxysilane
CID 57142754
4-(1,3-benzothiazol-2-yltetrasulfanyl)butyl-trimethoxysilane
CID 54109988
2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane
CID 54206836
[3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane
CID 21479908
1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
CID 21479987
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-ylpentasulfanyl)propan-2-yl-trioctoxysilane
CID 54358202
1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
CID 59228635

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane (CID 54262910) is 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane is CCO[Si](CCCc1ccccc1SSSc1nc2ccccc2s1)(OCC)OCC.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane?
The InChIKey is RETLEIYYJFILGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3S4Si/c1-4-24-31(25-5-2,26-6-3)17-11-13-18-12-7-9-15-20(18)28-30-29-22-23-19-14-8-10-16-21(19)27-22/h7-10,12,14-16H,4-6,11,13,17H2,1-3H3.
What are the key properties of 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane?
3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane has a molecular weight of 511.83 g/mol, XLogP of 7.72, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane is sourced from PubChem (CID 54262910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).