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

C23H18ClFN2O3S — CID 54575404

IUPAC1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol
SMILESCC(O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H18ClFN2O3S/c1-14(28)15-4-9-19(10-5-15)29-13-20-23(31-21-11-6-17(24)12-26-21)30-22(27-20)16-2-7-18(25)8-3-16/h2-12,14,28H,13H2,1H3
InChIKeyLFLPPTGPJLUUBO-UHFFFAOYSA-N
MW456.93 g/mol
LogP6.31
Rot. Bonds7

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

1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol (PubChem CID 54575404) has the molecular formula C23H18ClFN2O3S and a molecular weight of 456.93 g/mol. Its IUPAC name is 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol
PubChem CID54575404
Molecular FormulaC23H18ClFN2O3S
Molecular Weight456.93 g/mol
Exact Mass456.07
IUPAC Name1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol
SMILESCC(O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C23H18ClFN2O3S/c1-14(28)15-4-9-19(10-5-15)29-13-20-23(31-21-11-6-17(24)12-26-21)30-22(27-20)16-2-7-18(25)8-3-16/h2-12,14,28H,13H2,1H3
InChIKeyLFLPPTGPJLUUBO-UHFFFAOYSA-N
XLogP6.31
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol?
The IUPAC name of 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol (CID 54575404) is 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol.
What is the SMILES notation for 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol?
The canonical SMILES for 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol is CC(O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol?
The InChIKey is LFLPPTGPJLUUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O3S/c1-14(28)15-4-9-19(10-5-15)29-13-20-23(31-21-11-6-17(24)12-26-21)30-22(27-20)16-2-7-18(25)8-3-16/h2-12,14,28H,13H2,1H3.
What are the key properties of 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol?
1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol has a molecular weight of 456.93 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethanol is sourced from PubChem (CID 54575404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).