methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate

C22H15ClFN3O4S — CID 54575463

IUPACmethyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)nc1
InChIInChI=1S/C22H15ClFN3O4S/c1-29-21(28)14-4-8-18(25-10-14)30-12-17-22(32-19-9-5-15(23)11-26-19)31-20(27-17)13-2-6-16(24)7-3-13/h2-11H,12H2,1H3
InChIKeyJSUVFJTYPFGVEC-UHFFFAOYSA-N
MW471.90 g/mol
LogP5.44
Rot. Bonds7

About methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate

methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate (PubChem CID 54575463) has the molecular formula C22H15ClFN3O4S and a molecular weight of 471.90 g/mol. Its IUPAC name is methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate
PubChem CID54575463
Molecular FormulaC22H15ClFN3O4S
Molecular Weight471.90 g/mol
Exact Mass471.05
IUPAC Namemethyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)nc1
InChIInChI=1S/C22H15ClFN3O4S/c1-29-21(28)14-4-8-18(25-10-14)30-12-17-22(32-19-9-5-15(23)11-26-19)31-20(27-17)13-2-6-16(24)7-3-13/h2-11H,12H2,1H3
InChIKeyJSUVFJTYPFGVEC-UHFFFAOYSA-N
XLogP5.44
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.90
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate (CID 54575463) is methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate is COC(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)nc1.
What is the InChIKey of methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate?
The InChIKey is JSUVFJTYPFGVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O4S/c1-29-21(28)14-4-8-18(25-10-14)30-12-17-22(32-19-9-5-15(23)11-26-19)31-20(27-17)13-2-6-16(24)7-3-13/h2-11H,12H2,1H3.
What are the key properties of methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate?
methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate has a molecular weight of 471.90 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-3-carboxylate is sourced from PubChem (CID 54575463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).