3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane

C20H25NO3S4Si — CID 21479973

IUPAC3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane
SMILESCO[Si](CCCc1cc(C)ccc1SSSc1nc2ccccc2s1)(OC)OC
InChIInChI=1S/C20H25NO3S4Si/c1-15-11-12-18(16(14-15)8-7-13-29(22-2,23-3)24-4)26-28-27-20-21-17-9-5-6-10-19(17)25-20/h5-6,9-12,14H,7-8,13H2,1-4H3
InChIKeyDJSSCRMIORZMAH-UHFFFAOYSA-N
MW483.78 g/mol
LogP6.86
Rot. Bonds11

About 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane

3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane (PubChem CID 21479973) has the molecular formula C20H25NO3S4Si and a molecular weight of 483.78 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane
PubChem CID21479973
Molecular FormulaC20H25NO3S4Si
Molecular Weight483.78 g/mol
Exact Mass483.05
IUPAC Name3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane
SMILESCO[Si](CCCc1cc(C)ccc1SSSc1nc2ccccc2s1)(OC)OC
InChIInChI=1S/C20H25NO3S4Si/c1-15-11-12-18(16(14-15)8-7-13-29(22-2,23-3)24-4)26-28-27-20-21-17-9-5-6-10-19(17)25-20/h5-6,9-12,14H,7-8,13H2,1-4H3
InChIKeyDJSSCRMIORZMAH-UHFFFAOYSA-N
XLogP6.86
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 56.86
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'}

Analyze 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane
CID 21479771
4-(1,3-benzothiazol-2-yltetrasulfanyl)butyl-trimethoxysilane
CID 54109988
[2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane
CID 21480007
[3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane
CID 21479908
2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane
CID 54206836
2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole
CID 58990212
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
1-(1,3-benzothiazol-2-yltrisulfanyl)propan-2-yl-trioctoxysilane
CID 21479987
2-[[(E)-2-methylbut-2-enyl]trisulfanyl]-1,3-benzothiazole
CID 137470114

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane (CID 21479973) is 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane is CO[Si](CCCc1cc(C)ccc1SSSc1nc2ccccc2s1)(OC)OC.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane?
The InChIKey is DJSSCRMIORZMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S4Si/c1-15-11-12-18(16(14-15)8-7-13-29(22-2,23-3)24-4)26-28-27-20-21-17-9-5-6-10-19(17)25-20/h5-6,9-12,14H,7-8,13H2,1-4H3.
What are the key properties of 3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane?
3-[2-(1,3-benzothiazol-2-yltrisulfanyl)-5-methylphenyl]propyl-trimethoxysilane has a molecular weight of 483.78 g/mol, XLogP of 6.86, 11 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)-5-methylphenyl]propyl-trimethoxysilane is sourced from PubChem (CID 21479973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).