2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid

C19H16FNO5S — CID 70212383

IUPAC2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2oc(CC(=O)O)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H16FNO5S/c1-2-27(24,25)15-9-5-13(6-10-15)19-18(12-3-7-14(20)8-4-12)21-16(26-19)11-17(22)23/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyZXQKYDMHGPOMLW-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.57
Rot. Bonds6

About 2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid

2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid (PubChem CID 70212383) has the molecular formula C19H16FNO5S and a molecular weight of 389.40 g/mol. Its IUPAC name is 2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid
PubChem CID70212383
Molecular FormulaC19H16FNO5S
Molecular Weight389.40 g/mol
Exact Mass389.07
IUPAC Name2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2oc(CC(=O)O)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H16FNO5S/c1-2-27(24,25)15-9-5-13(6-10-15)19-18(12-3-7-14(20)8-4-12)21-16(26-19)11-17(22)23/h3-10H,2,11H2,1H3,(H,22,23)
InChIKeyZXQKYDMHGPOMLW-UHFFFAOYSA-N
XLogP3.57
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid?
The IUPAC name of 2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid (CID 70212383) is 2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid is CCS(=O)(=O)c1ccc(-c2oc(CC(=O)O)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid?
The InChIKey is ZXQKYDMHGPOMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO5S/c1-2-27(24,25)15-9-5-13(6-10-15)19-18(12-3-7-14(20)8-4-12)21-16(26-19)11-17(22)23/h3-10H,2,11H2,1H3,(H,22,23).
What are the key properties of 2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid?
2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid has a molecular weight of 389.40 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-ethylsulfonylphenyl)-4-(4-fluorophenyl)-1,3-oxazol-2-yl]acetic acid is sourced from PubChem (CID 70212383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).