2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid

C12H12N2O6S — CID 104833138

IUPAC2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid
SMILESCc1cc(CS(=O)(=O)Nc2cccc(C(=O)O)c2O)no1
InChIInChI=1S/C12H12N2O6S/c1-7-5-8(13-20-7)6-21(18,19)14-10-4-2-3-9(11(10)15)12(16)17/h2-5,14-15H,6H2,1H3,(H,16,17)
InChIKeySJTBDYVMUYQEKS-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.33
Rot. Bonds5

About 2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid

2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid (PubChem CID 104833138) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid
PubChem CID104833138
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid
SMILESCc1cc(CS(=O)(=O)Nc2cccc(C(=O)O)c2O)no1
InChIInChI=1S/C12H12N2O6S/c1-7-5-8(13-20-7)6-21(18,19)14-10-4-2-3-9(11(10)15)12(16)17/h2-5,14-15H,6H2,1H3,(H,16,17)
InChIKeySJTBDYVMUYQEKS-UHFFFAOYSA-N
XLogP1.33
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]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

N-(2-hydroxy-3-methylphenyl)-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 79601438
4-fluoro-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid
CID 60828347
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]acetic acid
CID 28787877
2-[5-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]-2-pyridinyl]acetic acid
CID 107339792
N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 60812914
(2S)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]propanoic acid
CID 28788047
N-(5-amino-2-pyridinyl)-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 43144678
N-ethyl-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 43258971
1-(5-methyl-1,2-oxazol-3-yl)-N-(1H-pyrazol-5-yl)methanesulfonamide
CID 61394269
methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]acetate
CID 43624220
3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid
CID 112578662
N-(3-chloro-2-pyridinyl)-1-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 113356222

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid?
The IUPAC name of 2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid (CID 104833138) is 2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid is Cc1cc(CS(=O)(=O)Nc2cccc(C(=O)O)c2O)no1.
What is the InChIKey of 2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid?
The InChIKey is SJTBDYVMUYQEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c1-7-5-8(13-20-7)6-21(18,19)14-10-4-2-3-9(11(10)15)12(16)17/h2-5,14-15H,6H2,1H3,(H,16,17).
What are the key properties of 2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid?
2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid has a molecular weight of 312.30 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(5-methyl-1,2-oxazol-3-yl)methylsulfonylamino]benzoic acid is sourced from PubChem (CID 104833138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).