3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid

C19H18N2O5S — CID 90375881

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid
SMILESCc1noc(C)c1-c1cc(Nc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C19H18N2O5S/c1-11-18(12(2)26-21-11)13-8-14(19(22)23)10-16(9-13)20-15-4-6-17(7-5-15)27(3,24)25/h4-10,20H,1-3H3,(H,22,23)
InChIKeyFJXDLLIRIIRSEG-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.80
Rot. Bonds5

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid

3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid (PubChem CID 90375881) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid
PubChem CID90375881
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid
SMILESCc1noc(C)c1-c1cc(Nc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1
InChIInChI=1S/C19H18N2O5S/c1-11-18(12(2)26-21-11)13-8-14(19(22)23)10-16(9-13)20-15-4-6-17(7-5-15)27(3,24)25/h4-10,20H,1-3H3,(H,22,23)
InChIKeyFJXDLLIRIIRSEG-UHFFFAOYSA-N
XLogP3.80
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid (CID 90375881) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid is Cc1noc(C)c1-c1cc(Nc2ccc(S(C)(=O)=O)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid?
The InChIKey is FJXDLLIRIIRSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-11-18(12(2)26-21-11)13-8-14(19(22)23)10-16(9-13)20-15-4-6-17(7-5-15)27(3,24)25/h4-10,20H,1-3H3,(H,22,23).
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid?
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid has a molecular weight of 386.43 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(4-methylsulfonylanilino)benzoic acid is sourced from PubChem (CID 90375881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).