(2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

C22H18N2O2S — CID 1322191

IUPAC(2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESC[C@H](Sc1nc2cc(-c3ccccc3)c(-c3ccccc3)cc2[nH]1)C(=O)O
InChIInChI=1S/C22H18N2O2S/c1-14(21(25)26)27-22-23-19-12-17(15-8-4-2-5-9-15)18(13-20(19)24-22)16-10-6-3-7-11-16/h2-14H,1H3,(H,23,24)(H,25,26)/t14-/m0/s1
InChIKeyAXZWGOMFTQVALH-AWEZNQCLSA-N
MW374.47 g/mol
LogP5.46
Rot. Bonds5

About (2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid

(2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (PubChem CID 1322191) has the molecular formula C22H18N2O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is (2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
PubChem CID1322191
Molecular FormulaC22H18N2O2S
Molecular Weight374.47 g/mol
Exact Mass374.11
IUPAC Name(2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
SMILESC[C@H](Sc1nc2cc(-c3ccccc3)c(-c3ccccc3)cc2[nH]1)C(=O)O
InChIInChI=1S/C22H18N2O2S/c1-14(21(25)26)27-22-23-19-12-17(15-8-4-2-5-9-15)18(13-20(19)24-22)16-10-6-3-7-11-16/h2-14H,1H3,(H,23,24)(H,25,26)/t14-/m0/s1
InChIKeyAXZWGOMFTQVALH-AWEZNQCLSA-N
XLogP5.46
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid (CID 1322191) is (2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is C[C@H](Sc1nc2cc(-c3ccccc3)c(-c3ccccc3)cc2[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
The InChIKey is AXZWGOMFTQVALH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18N2O2S/c1-14(21(25)26)27-22-23-19-12-17(15-8-4-2-5-9-15)18(13-20(19)24-22)16-10-6-3-7-11-16/h2-14H,1H3,(H,23,24)(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid?
(2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid has a molecular weight of 374.47 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5,6-diphenyl-1H-benzimidazol-2-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 1322191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).