2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

C17H14N2O3S — CID 6498473

IUPAC2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)O
InChIInChI=1S/C17H14N2O3S/c1-10(16(21)22)23-17-18-13-8-7-12(9-14(13)19-17)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)(H,21,22)
InChIKeyVBAZGFWELKLPEZ-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.36
Rot. Bonds5

About 2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (PubChem CID 6498473) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
PubChem CID6498473
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESCC(Sc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)O
InChIInChI=1S/C17H14N2O3S/c1-10(16(21)22)23-17-18-13-8-7-12(9-14(13)19-17)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)(H,21,22)
InChIKeyVBAZGFWELKLPEZ-UHFFFAOYSA-N
XLogP3.36
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (CID 6498473) is 2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is CC(Sc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1)C(=O)O.
What is the InChIKey of 2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is VBAZGFWELKLPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-10(16(21)22)23-17-18-13-8-7-12(9-14(13)19-17)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)(H,21,22).
What are the key properties of 2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 326.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-benzoyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 6498473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).