2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid

C19H16N2O6S — CID 54569231

IUPAC2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(C=Cc3ccc(O)c(C(=O)O)c3)cc2)no1
InChIInChI=1S/C19H16N2O6S/c1-12-10-18(20-27-12)21-28(25,26)15-7-4-13(5-8-15)2-3-14-6-9-17(22)16(11-14)19(23)24/h2-11,22H,1H3,(H,20,21)(H,23,24)
InChIKeyZWBFLLXVQZEKDM-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.36
Rot. Bonds6

About 2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid

2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid (PubChem CID 54569231) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid
PubChem CID54569231
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid
SMILESCc1cc(NS(=O)(=O)c2ccc(C=Cc3ccc(O)c(C(=O)O)c3)cc2)no1
InChIInChI=1S/C19H16N2O6S/c1-12-10-18(20-27-12)21-28(25,26)15-7-4-13(5-8-15)2-3-14-6-9-17(22)16(11-14)19(23)24/h2-11,22H,1H3,(H,20,21)(H,23,24)
InChIKeyZWBFLLXVQZEKDM-UHFFFAOYSA-N
XLogP3.36
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid (CID 54569231) is 2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid is Cc1cc(NS(=O)(=O)c2ccc(C=Cc3ccc(O)c(C(=O)O)c3)cc2)no1.
What is the InChIKey of 2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid?
The InChIKey is ZWBFLLXVQZEKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-12-10-18(20-27-12)21-28(25,26)15-7-4-13(5-8-15)2-3-14-6-9-17(22)16(11-14)19(23)24/h2-11,22H,1H3,(H,20,21)(H,23,24).
What are the key properties of 2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid?
2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid has a molecular weight of 400.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 54569231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).