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

C17H15N3O5S — CID 2937377

IUPAC2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(O)c(C(=O)O)c3)[nH]c2c1
InChIInChI=1S/C17H15N3O5S/c1-25-10-3-4-12-13(7-10)20-17(19-12)26-8-15(22)18-9-2-5-14(21)11(6-9)16(23)24/h2-7,21H,8H2,1H3,(H,18,22)(H,19,20)(H,23,24)
InChIKeyKPGNACCOMWZKTJ-UHFFFAOYSA-N
MW373.39 g/mol
LogP2.71
Rot. Bonds6

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

2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2937377) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
PubChem CID2937377
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1ccc2nc(SCC(=O)Nc3ccc(O)c(C(=O)O)c3)[nH]c2c1
InChIInChI=1S/C17H15N3O5S/c1-25-10-3-4-12-13(7-10)20-17(19-12)26-8-15(22)18-9-2-5-14(21)11(6-9)16(23)24/h2-7,21H,8H2,1H3,(H,18,22)(H,19,20)(H,23,24)
InChIKeyKPGNACCOMWZKTJ-UHFFFAOYSA-N
XLogP2.71
TPSA124.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid (CID 2937377) is 2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is COc1ccc2nc(SCC(=O)Nc3ccc(O)c(C(=O)O)c3)[nH]c2c1.
What is the InChIKey of 2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is KPGNACCOMWZKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-25-10-3-4-12-13(7-10)20-17(19-12)26-8-15(22)18-9-2-5-14(21)11(6-9)16(23)24/h2-7,21H,8H2,1H3,(H,18,22)(H,19,20)(H,23,24).
What are the key properties of 2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid?
2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 373.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2937377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).