4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid

C22H14ClFN2O4S — CID 67468592

IUPAC4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H14ClFN2O4S/c23-15-5-10-19(25-11-15)31-22-18(12-29-17-8-3-14(4-9-17)21(27)28)26-20(30-22)13-1-6-16(24)7-2-13/h1-11H,12H2,(H,27,28)
InChIKeyUGTXIYKWJYYIHP-UHFFFAOYSA-N
MW456.88 g/mol
LogP5.96
Rot. Bonds7

About 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid

4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid (PubChem CID 67468592) has the molecular formula C22H14ClFN2O4S and a molecular weight of 456.88 g/mol. Its IUPAC name is 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid
PubChem CID67468592
Molecular FormulaC22H14ClFN2O4S
Molecular Weight456.88 g/mol
Exact Mass456.03
IUPAC Name4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H14ClFN2O4S/c23-15-5-10-19(25-11-15)31-22-18(12-29-17-8-3-14(4-9-17)21(27)28)26-20(30-22)13-1-6-16(24)7-2-13/h1-11H,12H2,(H,27,28)
InChIKeyUGTXIYKWJYYIHP-UHFFFAOYSA-N
XLogP5.96
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.88
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid (CID 67468592) is 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid is O=C(O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid?
The InChIKey is UGTXIYKWJYYIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O4S/c23-15-5-10-19(25-11-15)31-22-18(12-29-17-8-3-14(4-9-17)21(27)28)26-20(30-22)13-1-6-16(24)7-2-13/h1-11H,12H2,(H,27,28).
What are the key properties of 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid?
4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid has a molecular weight of 456.88 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 67468592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).