2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid

C18H18N2O2S — CID 11500800

IUPAC2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCCCc2ccccc2)nc2ccccc21
InChIInChI=1S/C18H18N2O2S/c21-17(22)13-20-16-11-5-4-10-15(16)19-18(20)23-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,21,22)
InChIKeyPGTNKDHXJZKIAZ-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.85
Rot. Bonds7

About 2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid

2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid (PubChem CID 11500800) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid
PubChem CID11500800
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCCCc2ccccc2)nc2ccccc21
InChIInChI=1S/C18H18N2O2S/c21-17(22)13-20-16-11-5-4-10-15(16)19-18(20)23-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,21,22)
InChIKeyPGTNKDHXJZKIAZ-UHFFFAOYSA-N
XLogP3.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenyl-1H-1,3-benzodiazol-1-yl)acetic acid
CID 619876
(2-Benzyl-1H-benzimidazol-1-yl)acetic acid
CID 622352
3-[(1-Benzyl-1H-benzimidazol-2-yl)thio]-propanoic acid
CID 776881
3-(1-Phenyl-1H-benzoimidazol-2-ylsulfanyl)-propionic acid
CID 614520
1-(1-phenethyl-1H-1,3-benzimidazol-2-yl)-1-ethanone
CID 3748671
[2-(Benzylthio)-1H-benzimidazol-1-yl]acetic acid
CID 810847
(2-sec-Butylsulfanyl-benzoimidazol-1-yl)-acetic acid
CID 2772439
methyl [2-(benzylsulfanyl)-1H-benzimidazol-1-yl]acetate
CID 3849497
[2-(Ethylthio)-1H-benzimidazol-1-yl]acetic acid
CID 675052
(1-Ethyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
CID 720898
2-[(1-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
CID 796323
(1-Benzyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid
CID 747916

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid (CID 11500800) is 2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(SCCCc2ccccc2)nc2ccccc21.
What is the InChIKey of 2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid?
The InChIKey is PGTNKDHXJZKIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-17(22)13-20-16-11-5-4-10-15(16)19-18(20)23-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11H,6,9,12-13H2,(H,21,22).
What are the key properties of 2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid?
2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid has a molecular weight of 326.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-phenylpropylsulfanyl)benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11500800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).