2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid

C19H16FNO4S — CID 143009168

IUPAC2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid
SMILESC=S(C)(=O)c1ccc(-c2oc(CC(=O)O)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H16FNO4S/c1-26(2,24)15-9-5-13(6-10-15)19-18(12-3-7-14(20)8-4-12)21-16(25-19)11-17(22)23/h3-10H,1,11H2,2H3,(H,22,23)
InChIKeyHQXOLKRKNMSUML-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.48
Rot. Bonds5

About 2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid

2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid (PubChem CID 143009168) has the molecular formula C19H16FNO4S and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid
PubChem CID143009168
Molecular FormulaC19H16FNO4S
Molecular Weight373.41 g/mol
Exact Mass373.08
IUPAC Name2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid
SMILESC=S(C)(=O)c1ccc(-c2oc(CC(=O)O)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C19H16FNO4S/c1-26(2,24)15-9-5-13(6-10-15)19-18(12-3-7-14(20)8-4-12)21-16(25-19)11-17(22)23/h3-10H,1,11H2,2H3,(H,22,23)
InChIKeyHQXOLKRKNMSUML-UHFFFAOYSA-N
XLogP3.48
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid (CID 143009168) is 2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid is C=S(C)(=O)c1ccc(-c2oc(CC(=O)O)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid?
The InChIKey is HQXOLKRKNMSUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4S/c1-26(2,24)15-9-5-13(6-10-15)19-18(12-3-7-14(20)8-4-12)21-16(25-19)11-17(22)23/h3-10H,1,11H2,2H3,(H,22,23).
What are the key properties of 2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid?
2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid has a molecular weight of 373.41 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-1,3-oxazol-2-yl]acetic acid is sourced from PubChem (CID 143009168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).