2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid

C13H16N2O5S — CID 87763669

IUPAC2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1nc(C)c(C(N)=O)o1
InChIInChI=1S/C7H8O3S.C6H8N2O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-5(6(7)9)10-4(2)8-3/h2-5H,1H3,(H,8,9,10);1-2H3,(H2,7,9)
InChIKeyINPLSROPECDJNH-UHFFFAOYSA-N
MW312.35 g/mol
LogP1.63
Rot. Bonds2

About 2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid

2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid (PubChem CID 87763669) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid
PubChem CID87763669
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1nc(C)c(C(N)=O)o1
InChIInChI=1S/C7H8O3S.C6H8N2O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-5(6(7)9)10-4(2)8-3/h2-5H,1H3,(H,8,9,10);1-2H3,(H2,7,9)
InChIKeyINPLSROPECDJNH-UHFFFAOYSA-N
XLogP1.63
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
4-methyl-2-[[(4-methylphenyl)sulfonylamino]methyl]-1,3-oxazole-5-carboxamide
CID 68805332
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
benzene;4-methylbenzenesulfonic acid
CID 22637252
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid?
The IUPAC name of 2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid (CID 87763669) is 2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid?
The canonical SMILES for 2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Cc1nc(C)c(C(N)=O)o1.
What is the InChIKey of 2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid?
The InChIKey is INPLSROPECDJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H8N2O2/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-5(6(7)9)10-4(2)8-3/h2-5H,1H3,(H,8,9,10);1-2H3,(H2,7,9).
What are the key properties of 2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid?
2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid has a molecular weight of 312.35 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1,3-oxazole-5-carboxamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87763669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).