3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid

C16H14N2O2S — CID 614520

IUPAC3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-15(20)10-11-21-16-17-13-8-4-5-9-14(13)18(16)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
InChIKeyHFLGGTJGUAXRRC-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.59
Rot. Bonds5

About 3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid

3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid (PubChem CID 614520) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid
PubChem CID614520
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-15(20)10-11-21-16-17-13-8-4-5-9-14(13)18(16)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
InChIKeyHFLGGTJGUAXRRC-UHFFFAOYSA-N
XLogP3.59
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid (CID 614520) is 3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid is O=C(O)CCSc1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of 3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid?
The InChIKey is HFLGGTJGUAXRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-15(20)10-11-21-16-17-13-8-4-5-9-14(13)18(16)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20).
What are the key properties of 3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid?
3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid has a molecular weight of 298.37 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylbenzimidazol-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 614520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).