5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole

C20H13ClFN3OS2 — CID 44816872

IUPAC5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole
SMILESCSc1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C20H13ClFN3OS2/c1-27-16-8-4-13(10-23-16)18-20(28-17-9-5-14(21)11-24-17)26-19(25-18)12-2-6-15(22)7-3-12/h2-11H,1H3
InChIKeyBDTPMRQDQUOMBZ-UHFFFAOYSA-N
MW429.93 g/mol
LogP6.46
Rot. Bonds5

About 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole

5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole (PubChem CID 44816872) has the molecular formula C20H13ClFN3OS2 and a molecular weight of 429.93 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole
PubChem CID44816872
Molecular FormulaC20H13ClFN3OS2
Molecular Weight429.93 g/mol
Exact Mass429.02
IUPAC Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole
SMILESCSc1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C20H13ClFN3OS2/c1-27-16-8-4-13(10-23-16)18-20(28-17-9-5-14(21)11-24-17)26-19(25-18)12-2-6-15(22)7-3-12/h2-11H,1H3
InChIKeyBDTPMRQDQUOMBZ-UHFFFAOYSA-N
XLogP6.46
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.93
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole with MolForge

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Related Compounds

4-[4-(4-Fluoro-phenyl)-2-(4-methylsulfanyl-phenyl)-oxazol-5-yl]-pyridine
CID 21704177
5-[(5-Chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
CID 44815976
2-(5-(5-((5-Chloropyridin-2-yl)thio)-2-(4-fluorophenyl)oxazol-4-yl)pyridin-2-yl)propan-2-ol
CID 53341130
US10865384, Example 5a
CID 21704192
5-[(5-Chloro-2-pyridinyl)sulfanyl]-4-(6-methylsulfinyl-3-pyridinyl)-2-(oxan-4-yl)-1,3-oxazole
CID 53493257
Tert-butyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 53493514
5-[(5-Chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfonylphenyl)-2-piperidin-4-yl-1,3-oxazole
CID 53493516
Methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 53493656
5-[(5-Chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole
CID 53493657
1-[4-[5-[(5-Chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 53493658
Phenyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 53493660
Ethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-4-(4-methylsulfinylphenyl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 53493792

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole (CID 44816872) is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole is CSc1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole?
The InChIKey is BDTPMRQDQUOMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3OS2/c1-27-16-8-4-13(10-23-16)18-20(28-17-9-5-14(21)11-24-17)26-19(25-18)12-2-6-15(22)7-3-12/h2-11H,1H3.
What are the key properties of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole?
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole has a molecular weight of 429.93 g/mol, XLogP of 6.46, 5 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-(6-methylsulfanyl-3-pyridinyl)-1,3-oxazole is sourced from PubChem (CID 44816872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).