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

C21H14ClFN2O3S2 — CID 44815976

IUPAC5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H14ClFN2O3S2/c1-30(26,27)17-9-4-13(5-10-17)19-21(29-18-11-6-15(22)12-24-18)28-20(25-19)14-2-7-16(23)8-3-14/h2-12H,1H3
InChIKeyMKBBGPWJTNSQAC-UHFFFAOYSA-N
MW460.94 g/mol
LogP5.75
Rot. Bonds5

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

5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole (PubChem CID 44815976) has the molecular formula C21H14ClFN2O3S2 and a molecular weight of 460.94 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
PubChem CID44815976
Molecular FormulaC21H14ClFN2O3S2
Molecular Weight460.94 g/mol
Exact Mass460.01
IUPAC Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole
SMILESCS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C21H14ClFN2O3S2/c1-30(26,27)17-9-4-13(5-10-17)19-21(29-18-11-6-15(22)12-24-18)28-20(25-19)14-2-7-16(23)8-3-14/h2-12H,1H3
InChIKeyMKBBGPWJTNSQAC-UHFFFAOYSA-N
XLogP5.75
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.94
LogP ≤ 55.75
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-(4-methylsulfonylphenyl)-1,3-oxazole?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole (CID 44815976) is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole is CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
The InChIKey is MKBBGPWJTNSQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O3S2/c1-30(26,27)17-9-4-13(5-10-17)19-21(29-18-11-6-15(22)12-24-18)28-20(25-19)14-2-7-16(23)8-3-14/h2-12H,1H3.
What are the key properties of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole?
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1,3-oxazole has a molecular weight of 460.94 g/mol, XLogP of 5.75, 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-(4-methylsulfonylphenyl)-1,3-oxazole is sourced from PubChem (CID 44815976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).