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

C20H12ClFN4O3S — CID 44814435

IUPACmethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(-c2nc(-c3cccc(F)c3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C20H12ClFN4O3S/c1-28-19(27)15-10-23-14(9-24-15)17-20(30-16-6-5-12(21)8-25-16)29-18(26-17)11-3-2-4-13(22)7-11/h2-10H,1H3
InChIKeyIBWWXWVRPUSSNV-UHFFFAOYSA-N
MW442.86 g/mol
LogP4.92
Rot. Bonds5

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

methyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate (PubChem CID 44814435) has the molecular formula C20H12ClFN4O3S and a molecular weight of 442.86 g/mol. Its IUPAC name is methyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate
PubChem CID44814435
Molecular FormulaC20H12ClFN4O3S
Molecular Weight442.86 g/mol
Exact Mass442.03
IUPAC Namemethyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(-c2nc(-c3cccc(F)c3)oc2Sc2ccc(Cl)cn2)cn1
InChIInChI=1S/C20H12ClFN4O3S/c1-28-19(27)15-10-23-14(9-24-15)17-20(30-16-6-5-12(21)8-25-16)29-18(26-17)11-3-2-4-13(22)7-11/h2-10H,1H3
InChIKeyIBWWXWVRPUSSNV-UHFFFAOYSA-N
XLogP4.92
TPSA91.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-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-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate (CID 44814435) is methyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(-c2nc(-c3cccc(F)c3)oc2Sc2ccc(Cl)cn2)cn1.
What is the InChIKey of methyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is IBWWXWVRPUSSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClFN4O3S/c1-28-19(27)15-10-23-14(9-24-15)17-20(30-16-6-5-12(21)8-25-16)29-18(26-17)11-3-2-4-13(22)7-11/h2-10H,1H3.
What are the key properties of methyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate?
methyl 5-[5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 442.86 g/mol, XLogP of 4.92, 5 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-(3-fluorophenyl)-1,3-oxazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 44814435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).