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

C22H15ClFN3O4S — CID 54575402

IUPACmethyl 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C22H15ClFN3O4S/c1-29-21(28)17-8-7-16(11-25-17)30-12-18-22(32-19-9-4-14(23)10-26-19)31-20(27-18)13-2-5-15(24)6-3-13/h2-11H,12H2,1H3
InChIKeyPAOJXCRUKUIYAP-UHFFFAOYSA-N
MW471.90 g/mol
LogP5.44
Rot. Bonds7

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

methyl 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate (PubChem CID 54575402) has the molecular formula C22H15ClFN3O4S and a molecular weight of 471.90 g/mol. Its IUPAC name is methyl 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate
PubChem CID54575402
Molecular FormulaC22H15ClFN3O4S
Molecular Weight471.90 g/mol
Exact Mass471.05
IUPAC Namemethyl 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C22H15ClFN3O4S/c1-29-21(28)17-8-7-16(11-25-17)30-12-18-22(32-19-9-4-14(23)10-26-19)31-20(27-18)13-2-5-15(24)6-3-13/h2-11H,12H2,1H3
InChIKeyPAOJXCRUKUIYAP-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 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate (CID 54575402) is methyl 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate is COC(=O)c1ccc(OCc2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cn1.
What is the InChIKey of methyl 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate?
The InChIKey is PAOJXCRUKUIYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O4S/c1-29-21(28)17-8-7-16(11-25-17)30-12-18-22(32-19-9-4-14(23)10-26-19)31-20(27-18)13-2-5-15(24)6-3-13/h2-11H,12H2,1H3.
What are the key properties of methyl 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate?
methyl 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-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 5-[[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]pyridine-2-carboxylate is sourced from PubChem (CID 54575402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).