5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole

C22H16ClFN2O2S2 — CID 54575399

IUPAC5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole
SMILESCSc1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H16ClFN2O2S2/c1-29-18-9-7-17(8-10-18)27-13-19-22(30-20-11-4-15(23)12-25-20)28-21(26-19)14-2-5-16(24)6-3-14/h2-12H,13H2,1H3
InChIKeyOPJOCFLSUIFTDE-UHFFFAOYSA-N
MW458.97 g/mol
LogP6.98
Rot. Bonds7

About 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole

5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole (PubChem CID 54575399) has the molecular formula C22H16ClFN2O2S2 and a molecular weight of 458.97 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole
PubChem CID54575399
Molecular FormulaC22H16ClFN2O2S2
Molecular Weight458.97 g/mol
Exact Mass458.03
IUPAC Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole
SMILESCSc1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H16ClFN2O2S2/c1-29-18-9-7-17(8-10-18)27-13-19-22(30-20-11-4-15(23)12-25-20)28-21(26-19)14-2-5-16(24)6-3-14/h2-12H,13H2,1H3
InChIKeyOPJOCFLSUIFTDE-UHFFFAOYSA-N
XLogP6.98
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfonylphenoxy)methyl]-1,3-oxazole
CID 54575400
4-(1,3-benzodioxol-5-yloxymethyl)-5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazole
CID 54575401
4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]-N-(2,2,2-trifluoroethyl)benzamide
CID 54575467
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(oxan-4-yloxymethyl)-1,3-oxazole
CID 54575521
4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylamino]-N-ethylcyclohexane-1-carboxamide
CID 54575644
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole
CID 66872311
[6-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyridazin-3-yl]methanesulfinic acid
CID 175276283
4-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-cyclopropyl-1,3-oxazol-4-yl]methoxy]benzoic acid
CID 150858027
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid
CID 44815979
5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylic acid
CID 90004817
4-[2-[2-(4-fluorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]ethoxy]aniline
CID 18473907
1-chloro-4-[2-(4-methylsulfanylphenyl)ethoxy]benzene
CID 142678583

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole (CID 54575399) is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole is CSc1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole?
The InChIKey is OPJOCFLSUIFTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O2S2/c1-29-18-9-7-17(8-10-18)27-13-19-22(30-20-11-4-15(23)12-25-20)28-21(26-19)14-2-5-16(24)6-3-14/h2-12H,13H2,1H3.
What are the key properties of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole?
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole has a molecular weight of 458.97 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[(4-methylsulfanylphenoxy)methyl]-1,3-oxazole is sourced from PubChem (CID 54575399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).