1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol

C30H24N4OS — CID 59749562

IUPAC1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol
SMILESCC(O)(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cccc2nsnc12
InChIInChI=1S/C30H24N4OS/c1-29(35,25-18-11-19-26-28(25)33-36-32-26)27-20-34(21-31-27)30(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-21,35H,1H3
InChIKeyIGLDIVWLJXUVBT-UHFFFAOYSA-N
MW488.62 g/mol
LogP5.98
Rot. Bonds6

About 1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol

1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol (PubChem CID 59749562) has the molecular formula C30H24N4OS and a molecular weight of 488.62 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol
PubChem CID59749562
Molecular FormulaC30H24N4OS
Molecular Weight488.62 g/mol
Exact Mass488.17
IUPAC Name1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol
SMILESCC(O)(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cccc2nsnc12
InChIInChI=1S/C30H24N4OS/c1-29(35,25-18-11-19-26-28(25)33-36-32-26)27-20-34(21-31-27)30(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-21,35H,1H3
InChIKeyIGLDIVWLJXUVBT-UHFFFAOYSA-N
XLogP5.98
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol (CID 59749562) is 1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol is CC(O)(c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cccc2nsnc12.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol?
The InChIKey is IGLDIVWLJXUVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4OS/c1-29(35,25-18-11-19-26-28(25)33-36-32-26)27-20-34(21-31-27)30(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-21,35H,1H3.
What are the key properties of 1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol?
1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol has a molecular weight of 488.62 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-yl)-1-(1-tritylimidazol-4-yl)ethanol is sourced from PubChem (CID 59749562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).