3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid

C13H12FN3O5S — CID 57294190

IUPAC3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid
SMILESCS(=O)(=O)NCC1(C(=O)O)C=C(c2ccc(F)c(C#N)c2)NO1
InChIInChI=1S/C13H12FN3O5S/c1-23(20,21)16-7-13(12(18)19)5-11(17-22-13)8-2-3-10(14)9(4-8)6-15/h2-5,16-17H,7H2,1H3,(H,18,19)
InChIKeyIGTFFQQWQFWMRY-UHFFFAOYSA-N
MW341.32 g/mol
LogP-0.05
Rot. Bonds5

About 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid

3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid (PubChem CID 57294190) has the molecular formula C13H12FN3O5S and a molecular weight of 341.32 g/mol. Its IUPAC name is 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid
PubChem CID57294190
Molecular FormulaC13H12FN3O5S
Molecular Weight341.32 g/mol
Exact Mass341.05
IUPAC Name3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid
SMILESCS(=O)(=O)NCC1(C(=O)O)C=C(c2ccc(F)c(C#N)c2)NO1
InChIInChI=1S/C13H12FN3O5S/c1-23(20,21)16-7-13(12(18)19)5-11(17-22-13)8-2-3-10(14)9(4-8)6-15/h2-5,16-17H,7H2,1H3,(H,18,19)
InChIKeyIGTFFQQWQFWMRY-UHFFFAOYSA-N
XLogP-0.05
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylate
CID 57255573
3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid
CID 91203426
methyl 5-(aminomethyl)-3-(3-cyano-4-fluorophenyl)-2H-1,2-oxazole-5-carboxylate
CID 91396195

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid (CID 57294190) is 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid is CS(=O)(=O)NCC1(C(=O)O)C=C(c2ccc(F)c(C#N)c2)NO1.
What is the InChIKey of 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid?
The InChIKey is IGTFFQQWQFWMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O5S/c1-23(20,21)16-7-13(12(18)19)5-11(17-22-13)8-2-3-10(14)9(4-8)6-15/h2-5,16-17H,7H2,1H3,(H,18,19).
What are the key properties of 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid?
3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid has a molecular weight of 341.32 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-fluorophenyl)-5-(methanesulfonamidomethyl)-2H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 57294190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).