dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H20FNO5S — CID 168633081

IUPACdimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2SCc2ccc(F)cc2)COC1
InChIInChI=1S/C21H20FNO5S/c1-26-20(24)16-11-28-13-23(19(16)21(25)27-2)17-5-3-4-6-18(17)29-12-14-7-9-15(22)10-8-14/h3-10H,11-13H2,1-2H3
InChIKeyJSZNGKNFIRDFJW-UHFFFAOYSA-N
MW417.46 g/mol
LogP3.51
Rot. Bonds6

About dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633081) has the molecular formula C21H20FNO5S and a molecular weight of 417.46 g/mol. Its IUPAC name is dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633081
Molecular FormulaC21H20FNO5S
Molecular Weight417.46 g/mol
Exact Mass417.10
IUPAC Namedimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2SCc2ccc(F)cc2)COC1
InChIInChI=1S/C21H20FNO5S/c1-26-20(24)16-11-28-13-23(19(16)21(25)27-2)17-5-3-4-6-18(17)29-12-14-7-9-15(22)10-8-14/h3-10H,11-13H2,1-2H3
InChIKeyJSZNGKNFIRDFJW-UHFFFAOYSA-N
XLogP3.51
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633081) is dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2SCc2ccc(F)cc2)COC1.
What is the InChIKey of dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is JSZNGKNFIRDFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5S/c1-26-20(24)16-11-28-13-23(19(16)21(25)27-2)17-5-3-4-6-18(17)29-12-14-7-9-15(22)10-8-14/h3-10H,11-13H2,1-2H3.
What are the key properties of dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 417.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).