methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate

C16H14N2O2S — CID 705583

IUPACmethyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cccc(CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C16H14N2O2S/c1-20-15(19)12-6-4-5-11(9-12)10-21-16-17-13-7-2-3-8-14(13)18-16/h2-9H,10H2,1H3,(H,17,18)
InChIKeyUGUWJFLJUFYFQW-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.64
Rot. Bonds4

About methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate

methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate (PubChem CID 705583) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate
PubChem CID705583
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Namemethyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate
SMILESCOC(=O)c1cccc(CSc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C16H14N2O2S/c1-20-15(19)12-6-4-5-11(9-12)10-21-16-17-13-7-2-3-8-14(13)18-16/h2-9H,10H2,1H3,(H,17,18)
InChIKeyUGUWJFLJUFYFQW-UHFFFAOYSA-N
XLogP3.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate (CID 705583) is methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate is COC(=O)c1cccc(CSc2nc3ccccc3[nH]2)c1.
What is the InChIKey of methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is UGUWJFLJUFYFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-15(19)12-6-4-5-11(9-12)10-21-16-17-13-7-2-3-8-14(13)18-16/h2-9H,10H2,1H3,(H,17,18).
What are the key properties of methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate?
methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 298.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-benzimidazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 705583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).