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

C16H14N2O3S — CID 2094324

IUPAC1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc2nc(SCC(=O)c3ccc(O)cc3O)[nH]c2c1
InChIInChI=1S/C16H14N2O3S/c1-9-2-5-12-13(6-9)18-16(17-12)22-8-15(21)11-4-3-10(19)7-14(11)20/h2-7,19-20H,8H2,1H3,(H,17,18)
InChIKeyGOROKCHTQHLIIO-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.26
Rot. Bonds4

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

1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 2094324) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
PubChem CID2094324
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
SMILESCc1ccc2nc(SCC(=O)c3ccc(O)cc3O)[nH]c2c1
InChIInChI=1S/C16H14N2O3S/c1-9-2-5-12-13(6-9)18-16(17-12)22-8-15(21)11-4-3-10(19)7-14(11)20/h2-7,19-20H,8H2,1H3,(H,17,18)
InChIKeyGOROKCHTQHLIIO-UHFFFAOYSA-N
XLogP3.26
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 2094324) is 1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is Cc1ccc2nc(SCC(=O)c3ccc(O)cc3O)[nH]c2c1.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
The InChIKey is GOROKCHTQHLIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-9-2-5-12-13(6-9)18-16(17-12)22-8-15(21)11-4-3-10(19)7-14(11)20/h2-7,19-20H,8H2,1H3,(H,17,18).
What are the key properties of 1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone?
1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 314.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2094324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).