2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid

C16H14N2O2S — CID 747916

IUPAC2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-15(20)11-21-16-17-13-8-4-5-9-14(13)18(16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
InChIKeyBRILZJVYLZTDGD-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.26
Rot. Bonds5

About 2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid

2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 747916) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID747916
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-15(20)11-21-16-17-13-8-4-5-9-14(13)18(16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
InChIKeyBRILZJVYLZTDGD-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid (CID 747916) is 2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid is O=C(O)CSc1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is BRILZJVYLZTDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-15(20)11-21-16-17-13-8-4-5-9-14(13)18(16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20).
What are the key properties of 2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid?
2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 298.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 747916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).