2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone

C19H20N2O3S — CID 10360917

IUPAC2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCC(C)(C)c1ccc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c2c1
InChIInChI=1S/C19H20N2O3S/c1-19(2,3)12-5-6-13-14(9-12)21-18(20-13)25-10-17(24)11-4-7-15(22)16(23)8-11/h4-9,22-23H,10H2,1-3H3,(H,20,21)
InChIKeyYLKZESHCJSYKJX-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.25
Rot. Bonds4

About 2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone

2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 10360917) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID10360917
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESCC(C)(C)c1ccc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c2c1
InChIInChI=1S/C19H20N2O3S/c1-19(2,3)12-5-6-13-14(9-12)21-18(20-13)25-10-17(24)11-4-7-15(22)16(23)8-11/h4-9,22-23H,10H2,1-3H3,(H,20,21)
InChIKeyYLKZESHCJSYKJX-UHFFFAOYSA-N
XLogP4.25
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone 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

Nnc 92-1687
CID 4206177
1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 2094324
2-(1H-benzimidazol-2-ylsulfanyl)-1-(1,3-benzodioxol-5-yl)ethanone
CID 659110
1-Benzo[1,3]dioxol-5-yl-2-(5-methyl-1H-benzoimidazol-2-ylsulfanyl)-ethanone
CID 743593
1-(3,4-Dihydroxyphenyl)-2-[(1-phenethylbenzimidazol-2-yl)thio]ethanone
CID 4839003
1-(3,4-dihydroxyphenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 2228665
2-(1H-benzimidazol-2-ylamino)-1-(3,4-dihydroxyphenyl)ethanone;hydrochloride
CID 25067486
2-(1H-benzimidazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanone
CID 914504
Propenone, 3-(5-methyl-2-benzimidazolylthio)-1-(4-methoxyphenyl)-
CID 5375132
2-(1H-benzimidazol-2-ylsulfanyl)-1-(4-hydroxyphenyl)ethanone
CID 677928
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,4-dihydroxyphenyl)ethanone
CID 748009
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3,4-dimethoxyphenyl)ethanone
CID 825433

Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone (CID 10360917) is 2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is CC(C)(C)c1ccc2nc(SCC(=O)c3ccc(O)c(O)c3)[nH]c2c1.
What is the InChIKey of 2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is YLKZESHCJSYKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-19(2,3)12-5-6-13-14(9-12)21-18(20-13)25-10-17(24)11-4-7-15(22)16(23)8-11/h4-9,22-23H,10H2,1-3H3,(H,20,21).
What are the key properties of 2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone?
2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 356.45 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-1H-benzimidazol-2-yl)sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 10360917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).