2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid

C19H17N3O2S — CID 135354759

IUPAC2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1nc2ccccc2n1Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C19H17N3O2S/c1-19(2,17(23)24)25-18-21-15-5-3-4-6-16(15)22(18)12-14-9-7-13(11-20)8-10-14/h3-10H,12H2,1-2H3,(H,23,24)
InChIKeyIXDUSWQZJYOTSD-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.91
Rot. Bonds5

About 2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid

2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid (PubChem CID 135354759) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid
PubChem CID135354759
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(Sc1nc2ccccc2n1Cc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C19H17N3O2S/c1-19(2,17(23)24)25-18-21-15-5-3-4-6-16(15)22(18)12-14-9-7-13(11-20)8-10-14/h3-10H,12H2,1-2H3,(H,23,24)
InChIKeyIXDUSWQZJYOTSD-UHFFFAOYSA-N
XLogP3.91
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(2-phenylethyl)benzimidazol-1-yl]methyl]benzonitrile
CID 39148178
4-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]benzonitrile
CID 134083964
4-[[2-(propylamino)benzimidazol-1-yl]methyl]benzonitrile
CID 82359745
N-(1-benzylbenzimidazol-2-yl)-4-cyanobenzamide
CID 35279688
(4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133782
4-[(2-pyridin-4-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39151464
2-[6-chloro-3-[(4-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]sulfanyl-2-methylpropanoic acid
CID 14953113
tert-butyl N-[[1-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 71632313
1-benzyl-2-ethylsulfanylbenzimidazole
CID 700789
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
1-benzylbenzimidazole-2-carbonitrile
CID 15363638
tert-butyl (3S)-3-[[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 97171333

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid (CID 135354759) is 2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid is CC(C)(Sc1nc2ccccc2n1Cc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid?
The InChIKey is IXDUSWQZJYOTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-19(2,17(23)24)25-18-21-15-5-3-4-6-16(15)22(18)12-14-9-7-13(11-20)8-10-14/h3-10H,12H2,1-2H3,(H,23,24).
What are the key properties of 2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid?
2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid has a molecular weight of 351.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-cyanophenyl)methyl]benzimidazol-2-yl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 135354759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).