[2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane

C20H25NO3S7Si — CID 21480007

IUPAC[2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane
SMILESCCO[Si](OCC)(OCC)c1cc(C)ccc1SSSSSSc1nc2ccccc2s1
InChIInChI=1S/C20H25NO3S7Si/c1-5-22-32(23-6-2,24-7-3)19-14-15(4)12-13-18(19)26-28-30-31-29-27-20-21-16-10-8-9-11-17(16)25-20/h8-14H,5-7H2,1-4H3
InChIKeyWYXFYXIDZLZWOA-UHFFFAOYSA-N
MW579.98 g/mol
LogP8.25
Rot. Bonds14

About [2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane

[2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane (PubChem CID 21480007) has the molecular formula C20H25NO3S7Si and a molecular weight of 579.98 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane
PubChem CID21480007
Molecular FormulaC20H25NO3S7Si
Molecular Weight579.98 g/mol
Exact Mass578.96
IUPAC Name[2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane
SMILESCCO[Si](OCC)(OCC)c1cc(C)ccc1SSSSSSc1nc2ccccc2s1
InChIInChI=1S/C20H25NO3S7Si/c1-5-22-32(23-6-2,24-7-3)19-14-15(4)12-13-18(19)26-28-30-31-29-27-20-21-16-10-8-9-11-17(16)25-20/h8-14H,5-7H2,1-4H3
InChIKeyWYXFYXIDZLZWOA-UHFFFAOYSA-N
XLogP8.25
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.98
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane 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

[2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane
CID 21479771
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
[3-(1,3-benzothiazol-2-yldisulfanyl)-2-propylphenyl]-triethoxysilane
CID 21479876
3-[2-(1,3-benzothiazol-2-yltrisulfanyl)phenyl]propyl-triethoxysilane
CID 54262910
2-(1,3-benzothiazol-2-ylhexasulfanyl)ethyl-tripropoxysilane
CID 54206836
[3-(1,3-benzothiazol-2-yltrisulfanyl)-2-propylphenyl]-trimethoxysilane
CID 21479908
2-(13,13,13-triethoxytridecyltetrasulfanyl)-1,3-benzothiazole
CID 151672568
1-(1,3-benzothiazol-2-ylpentasulfanyl)propan-2-yl-trioctoxysilane
CID 54358202
2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole
CID 58990212
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane?
The IUPAC name of [2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane (CID 21480007) is [2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane is CCO[Si](OCC)(OCC)c1cc(C)ccc1SSSSSSc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane?
The InChIKey is WYXFYXIDZLZWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3S7Si/c1-5-22-32(23-6-2,24-7-3)19-14-15(4)12-13-18(19)26-28-30-31-29-27-20-21-16-10-8-9-11-17(16)25-20/h8-14H,5-7H2,1-4H3.
What are the key properties of [2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane?
[2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane has a molecular weight of 579.98 g/mol, XLogP of 8.25, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylhexasulfanyl)-5-methylphenyl]-triethoxysilane is sourced from PubChem (CID 21480007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).