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

C20H13ClFN3O2S2 — CID 66872311

IUPAC5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole
SMILESC[S@](=O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C20H13ClFN3O2S2/c1-29(26)17-9-4-13(10-24-17)18-20(28-16-8-5-14(21)11-23-16)27-19(25-18)12-2-6-15(22)7-3-12/h2-11H,1H3/t29-/m0/s1
InChIKeyUAEJSXVKJZRYBZ-LJAQVGFWSA-N
MW445.93 g/mol
LogP5.48
Rot. Bonds5

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

5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole (PubChem CID 66872311) has the molecular formula C20H13ClFN3O2S2 and a molecular weight of 445.93 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole
PubChem CID66872311
Molecular FormulaC20H13ClFN3O2S2
Molecular Weight445.93 g/mol
Exact Mass445.01
IUPAC Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole
SMILESC[S@](=O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C20H13ClFN3O2S2/c1-29(26)17-9-4-13(10-24-17)18-20(28-16-8-5-14(21)11-23-16)27-19(25-18)12-2-6-15(22)7-3-12/h2-11H,1H3/t29-/m0/s1
InChIKeyUAEJSXVKJZRYBZ-LJAQVGFWSA-N
XLogP5.48
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole (CID 66872311) is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole is C[S@](=O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole?
The InChIKey is UAEJSXVKJZRYBZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C20H13ClFN3O2S2/c1-29(26)17-9-4-13(10-24-17)18-20(28-16-8-5-14(21)11-23-16)27-19(25-18)12-2-6-15(22)7-3-12/h2-11H,1H3/t29-/m0/s1.
What are the key properties of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole?
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-[6-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole has a molecular weight of 445.93 g/mol, XLogP of 5.48, 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-[(S)-methylsulfinyl]-3-pyridinyl]-1,3-oxazole is sourced from PubChem (CID 66872311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).