5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole

C20H13ClFN3OS — CID 44814617

IUPAC5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole
SMILESCc1cnc(-c2nc(-c3cccc(F)c3)oc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H13ClFN3OS/c1-12-10-24-17(11-23-12)18-20(27-16-7-5-14(21)6-8-16)26-19(25-18)13-3-2-4-15(22)9-13/h2-11H,1H3
InChIKeyYKBZGRYKFFXRFF-UHFFFAOYSA-N
MW397.86 g/mol
LogP6.05
Rot. Bonds4

About 5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole

5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole (PubChem CID 44814617) has the molecular formula C20H13ClFN3OS and a molecular weight of 397.86 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole
PubChem CID44814617
Molecular FormulaC20H13ClFN3OS
Molecular Weight397.86 g/mol
Exact Mass397.05
IUPAC Name5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole
SMILESCc1cnc(-c2nc(-c3cccc(F)c3)oc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H13ClFN3OS/c1-12-10-24-17(11-23-12)18-20(27-16-7-5-14(21)6-8-16)26-19(25-18)13-3-2-4-15(22)9-13/h2-11H,1H3
InChIKeyYKBZGRYKFFXRFF-UHFFFAOYSA-N
XLogP6.05
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole?
The IUPAC name of 5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole (CID 44814617) is 5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole.
What is the SMILES notation for 5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole?
The canonical SMILES for 5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole is Cc1cnc(-c2nc(-c3cccc(F)c3)oc2Sc2ccc(Cl)cc2)cn1.
What is the InChIKey of 5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole?
The InChIKey is YKBZGRYKFFXRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3OS/c1-12-10-24-17(11-23-12)18-20(27-16-7-5-14(21)6-8-16)26-19(25-18)13-3-2-4-15(22)9-13/h2-11H,1H3.
What are the key properties of 5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole?
5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole has a molecular weight of 397.86 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole is sourced from PubChem (CID 44814617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).