2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid

C19H12N4O5 — CID 135953370

IUPAC2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1cnccn1
InChIInChI=1S/C19H12N4O5/c24-13-5-1-3-10(15(13)22-17(25)12-9-20-7-8-21-12)18-23-16-11(19(26)27)4-2-6-14(16)28-18/h1-9,24H,(H,22,25)(H,26,27)
InChIKeyGTSHMDIPFOBOAR-UHFFFAOYSA-N
MW376.33 g/mol
LogP2.94
Rot. Bonds4

About 2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid

2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 135953370) has the molecular formula C19H12N4O5 and a molecular weight of 376.33 g/mol. Its IUPAC name is 2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid
PubChem CID135953370
Molecular FormulaC19H12N4O5
Molecular Weight376.33 g/mol
Exact Mass376.08
IUPAC Name2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1cnccn1
InChIInChI=1S/C19H12N4O5/c24-13-5-1-3-10(15(13)22-17(25)12-9-20-7-8-21-12)18-23-16-11(19(26)27)4-2-6-14(16)28-18/h1-9,24H,(H,22,25)(H,26,27)
InChIKeyGTSHMDIPFOBOAR-UHFFFAOYSA-N
XLogP2.94
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid (CID 135953370) is 2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid is O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1cnccn1.
What is the InChIKey of 2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is GTSHMDIPFOBOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O5/c24-13-5-1-3-10(15(13)22-17(25)12-9-20-7-8-21-12)18-23-16-11(19(26)27)4-2-6-14(16)28-18/h1-9,24H,(H,22,25)(H,26,27).
What are the key properties of 2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid?
2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 376.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-(pyrazine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 135953370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).