methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate

C22H14ClFN2O3S — CID 44815977

IUPACmethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H14ClFN2O3S/c1-28-21(27)15-4-2-13(3-5-15)19-22(30-18-11-8-16(23)12-25-18)29-20(26-19)14-6-9-17(24)10-7-14/h2-12H,1H3
InChIKeyGQBHCCZUMYGYAS-UHFFFAOYSA-N
MW440.88 g/mol
LogP6.13
Rot. Bonds5

About methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate

methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate (PubChem CID 44815977) has the molecular formula C22H14ClFN2O3S and a molecular weight of 440.88 g/mol. Its IUPAC name is methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate
PubChem CID44815977
Molecular FormulaC22H14ClFN2O3S
Molecular Weight440.88 g/mol
Exact Mass440.04
IUPAC Namemethyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIInChI=1S/C22H14ClFN2O3S/c1-28-21(27)15-4-2-13(3-5-15)19-22(30-18-11-8-16(23)12-25-18)29-20(26-19)14-6-9-17(24)10-7-14/h2-12H,1H3
InChIKeyGQBHCCZUMYGYAS-UHFFFAOYSA-N
XLogP6.13
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.88
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate 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
US10865384, Example 5b
CID 118296097
2-[5-[5-[(5-Chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
CID 44814432
2-[5-[5-(4-Chlorophenyl)sulfanyl-2-(4-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
CID 44814433
2-[5-[5-(4-Chlorophenyl)sulfanyl-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
CID 44814434
Methyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate
CID 44814435
5-(4-Chlorophenyl)sulfanyl-2-(3-fluorophenyl)-4-(5-methylpyrazin-2-yl)-1,3-oxazole
CID 44814617
2-[5-[5-[(5-Chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazin-2-yl]propan-2-ol
CID 44814618
2-[5-[(4-Chlorophenyl)thio]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]-5-methylpyrazine
CID 44814619

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate?
The IUPAC name of methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate (CID 44815977) is methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate is COC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1.
What is the InChIKey of methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate?
The InChIKey is GQBHCCZUMYGYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O3S/c1-28-21(27)15-4-2-13(3-5-15)19-22(30-18-11-8-16(23)12-25-18)29-20(26-19)14-6-9-17(24)10-7-14/h2-12H,1H3.
What are the key properties of methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate?
methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate has a molecular weight of 440.88 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate is sourced from PubChem (CID 44815977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).