3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid

C21H18N2O2S — CID 1083479

IUPAC3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(SCc2cccc3ccccc23)nc2ccccc21
InChIInChI=1S/C21H18N2O2S/c24-20(25)12-13-23-19-11-4-3-10-18(19)22-21(23)26-14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14H2,(H,24,25)
InChIKeyKSTWFDOHGMGHHK-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.96
Rot. Bonds6

About 3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid

3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid (PubChem CID 1083479) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid
PubChem CID1083479
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(SCc2cccc3ccccc23)nc2ccccc21
InChIInChI=1S/C21H18N2O2S/c24-20(25)12-13-23-19-11-4-3-10-18(19)22-21(23)26-14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14H2,(H,24,25)
InChIKeyKSTWFDOHGMGHHK-UHFFFAOYSA-N
XLogP4.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid (CID 1083479) is 3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(SCc2cccc3ccccc23)nc2ccccc21.
What is the InChIKey of 3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is KSTWFDOHGMGHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c24-20(25)12-13-23-19-11-4-3-10-18(19)22-21(23)26-14-16-8-5-7-15-6-1-2-9-17(15)16/h1-11H,12-14H2,(H,24,25).
What are the key properties of 3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid?
3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 362.45 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(naphthalen-1-ylmethylsulfanyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 1083479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).