2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid

C17H11ClN2O2S — CID 46190897

IUPAC2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(Cl)c(C#Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C17H11ClN2O2S/c18-13-9-15-14(19-17(20-15)23-10-16(21)22)8-12(13)7-6-11-4-2-1-3-5-11/h1-5,8-9H,10H2,(H,19,20)(H,21,22)
InChIKeyCEJANWVTUAVULS-UHFFFAOYSA-N
MW342.81 g/mol
LogP3.79
Rot. Bonds3

About 2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid

2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid (PubChem CID 46190897) has the molecular formula C17H11ClN2O2S and a molecular weight of 342.81 g/mol. Its IUPAC name is 2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
PubChem CID46190897
Molecular FormulaC17H11ClN2O2S
Molecular Weight342.81 g/mol
Exact Mass342.02
IUPAC Name2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2cc(Cl)c(C#Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C17H11ClN2O2S/c18-13-9-15-14(19-17(20-15)23-10-16(21)22)8-12(13)7-6-11-4-2-1-3-5-11/h1-5,8-9H,10H2,(H,19,20)(H,21,22)
InChIKeyCEJANWVTUAVULS-UHFFFAOYSA-N
XLogP3.79
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid (CID 46190897) is 2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2cc(Cl)c(C#Cc3ccccc3)cc2[nH]1.
What is the InChIKey of 2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
The InChIKey is CEJANWVTUAVULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2S/c18-13-9-15-14(19-17(20-15)23-10-16(21)22)8-12(13)7-6-11-4-2-1-3-5-11/h1-5,8-9H,10H2,(H,19,20)(H,21,22).
What are the key properties of 2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid?
2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid has a molecular weight of 342.81 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-6-(2-phenylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 46190897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).