dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C22H20F2N2O6S — CID 168632533

IUPACdimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(SCC(=O)Nc3cc(F)ccc3F)cc2)COC1
InChIInChI=1S/C22H20F2N2O6S/c1-30-21(28)16-10-32-12-26(20(16)22(29)31-2)14-4-6-15(7-5-14)33-11-19(27)25-18-9-13(23)3-8-17(18)24/h3-9H,10-12H2,1-2H3,(H,25,27)
InChIKeyPNUZBSSMVWAZGC-UHFFFAOYSA-N
MW478.47 g/mol
LogP3.09
Rot. Bonds7

About dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632533) has the molecular formula C22H20F2N2O6S and a molecular weight of 478.47 g/mol. Its IUPAC name is dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632533
Molecular FormulaC22H20F2N2O6S
Molecular Weight478.47 g/mol
Exact Mass478.10
IUPAC Namedimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(SCC(=O)Nc3cc(F)ccc3F)cc2)COC1
InChIInChI=1S/C22H20F2N2O6S/c1-30-21(28)16-10-32-12-26(20(16)22(29)31-2)14-4-6-15(7-5-14)33-11-19(27)25-18-9-13(23)3-8-17(18)24/h3-9H,10-12H2,1-2H3,(H,25,27)
InChIKeyPNUZBSSMVWAZGC-UHFFFAOYSA-N
XLogP3.09
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632533) is dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(SCC(=O)Nc3cc(F)ccc3F)cc2)COC1.
What is the InChIKey of dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is PNUZBSSMVWAZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O6S/c1-30-21(28)16-10-32-12-26(20(16)22(29)31-2)14-4-6-15(7-5-14)33-11-19(27)25-18-9-13(23)3-8-17(18)24/h3-9H,10-12H2,1-2H3,(H,25,27).
What are the key properties of dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 478.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).