2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid

C18H17N3O3S — CID 541459

IUPAC2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1cc2nc(SCC(=O)Nc3ccccc3C(=O)O)[nH]c2cc1C
InChIInChI=1S/C18H17N3O3S/c1-10-7-14-15(8-11(10)2)21-18(20-14)25-9-16(22)19-13-6-4-3-5-12(13)17(23)24/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyQNSKNMXVQLGIPC-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.61
Rot. Bonds5

About 2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid

2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 541459) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID541459
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCc1cc2nc(SCC(=O)Nc3ccccc3C(=O)O)[nH]c2cc1C
InChIInChI=1S/C18H17N3O3S/c1-10-7-14-15(8-11(10)2)21-18(20-14)25-9-16(22)19-13-6-4-3-5-12(13)17(23)24/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyQNSKNMXVQLGIPC-UHFFFAOYSA-N
XLogP3.61
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1H-1,3-benzodiazol-2-yl)benzoic acid
CID 318130
US11028054, Example 111
CID 135313634
US11028054, Example 46
CID 146525317
US11028054, Example 25
CID 146525397
4-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]benzoic acid
CID 4992159
4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzamide
CID 2119148
methyl 4-[[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]methyl]benzoate
CID 2390981
2-(6-Benzoyl-1H-benzoimidazol-2-ylsulfanyl)-propionic acid
CID 6498473
methyl 2-{2-[(5-chloro-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamido}benzoate
CID 7994969
2-ethylsulfanyl-3-[[4-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 10696360
4-(4-Carbamoyl-1H-1,3-benzodiazol-2-YL)benzoic acid
CID 10755250
methyl 2-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246555

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 541459) is 2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is Cc1cc2nc(SCC(=O)Nc3ccccc3C(=O)O)[nH]c2cc1C.
What is the InChIKey of 2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is QNSKNMXVQLGIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-10-7-14-15(8-11(10)2)21-18(20-14)25-9-16(22)19-13-6-4-3-5-12(13)17(23)24/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 355.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5,6-dimethyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 541459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).