2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol

C23H17ClF2N2O2S — CID 44814814

IUPAC2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cc2F)cn1
InChIInChI=1S/C23H17ClF2N2O2S/c1-23(2,29)19-10-5-14(12-27-19)20-22(31-18-9-6-15(24)11-17(18)26)30-21(28-20)13-3-7-16(25)8-4-13/h3-12,29H,1-2H3
InChIKeyZEIYIXQDWSLELI-UHFFFAOYSA-N
MW458.92 g/mol
LogP6.71
Rot. Bonds5

About 2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol

2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol (PubChem CID 44814814) has the molecular formula C23H17ClF2N2O2S and a molecular weight of 458.92 g/mol. Its IUPAC name is 2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
PubChem CID44814814
Molecular FormulaC23H17ClF2N2O2S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cc2F)cn1
InChIInChI=1S/C23H17ClF2N2O2S/c1-23(2,29)19-10-5-14(12-27-19)20-22(31-18-9-6-15(24)11-17(18)26)30-21(28-20)13-3-7-16(25)8-4-13/h3-12,29H,1-2H3
InChIKeyZEIYIXQDWSLELI-UHFFFAOYSA-N
XLogP6.71
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol (CID 44814814) is 2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cc2F)cn1.
What is the InChIKey of 2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
The InChIKey is ZEIYIXQDWSLELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O2S/c1-23(2,29)19-10-5-14(12-27-19)20-22(31-18-9-6-15(24)11-17(18)26)30-21(28-20)13-3-7-16(25)8-4-13/h3-12,29H,1-2H3.
What are the key properties of 2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol?
2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol has a molecular weight of 458.92 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(4-chloro-2-fluorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 44814814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).