2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid

C18H16N4O2S — CID 2123858

IUPAC2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nc3ccccc3[nH]2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H16N4O2S/c1-2-22-15-8-7-11(17(23)24)9-14(15)19-16(22)10-25-18-20-12-5-3-4-6-13(12)21-18/h3-9H,2,10H2,1H3,(H,20,21)(H,23,24)
InChIKeyNKWNTXWZKCCZKP-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.92
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid

2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid (PubChem CID 2123858) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid
PubChem CID2123858
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid
SMILESCCn1c(CSc2nc3ccccc3[nH]2)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H16N4O2S/c1-2-22-15-8-7-11(17(23)24)9-14(15)19-16(22)10-25-18-20-12-5-3-4-6-13(12)21-18/h3-9H,2,10H2,1H3,(H,20,21)(H,23,24)
InChIKeyNKWNTXWZKCCZKP-UHFFFAOYSA-N
XLogP3.92
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
ethyl 2-[4-(1-piperidyl)phenyl]-1H-benzimidazole-5-carboxylate
CID 126720627
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
2-Methyl-1-phenyl-1H-benzimidazole-5-carboxylic acid
CID 619926
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
1-ethyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
CID 2104765
1-Cyclohexyl-2-methyl-1H-benzoimidazole-5-carboxylic acid
CID 744874
1-[2-(Dimethylamino)ethyl]-2-(9-ethyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76281184
1-(Cyclopropylmethyl)-2-(9-methyl-9H-carbazol-3-yl)-1H-benzimidazole-5-carboxylic acid
CID 76282476
2-(9-Ethyl-9H-carbazol-3-yl)-1-isopropyl-1H-benzimidazole-5-carboxylic acid
CID 76283950
2-(9-Ethyl-9H-carbazol-3-y1)-1-methyl-1 H-benzimidazole-5-carboxylic acid
CID 76283951

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid (CID 2123858) is 2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid is CCn1c(CSc2nc3ccccc3[nH]2)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid?
The InChIKey is NKWNTXWZKCCZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-2-22-15-8-7-11(17(23)24)9-14(15)19-16(22)10-25-18-20-12-5-3-4-6-13(12)21-18/h3-9H,2,10H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid?
2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid has a molecular weight of 352.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanylmethyl)-1-ethylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 2123858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).