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

C22H23NO5S — CID 168632100

IUPACdimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2SCc2ccc(C)cc2)COC1
InChIInChI=1S/C22H23NO5S/c1-15-8-10-16(11-9-15)13-29-19-7-5-4-6-18(19)23-14-28-12-17(21(24)26-2)20(23)22(25)27-3/h4-11H,12-14H2,1-3H3
InChIKeyDQYKDVOJIWASQS-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.68
Rot. Bonds6

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

dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632100) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632100
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Namedimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2SCc2ccc(C)cc2)COC1
InChIInChI=1S/C22H23NO5S/c1-15-8-10-16(11-9-15)13-29-19-7-5-4-6-18(19)23-14-28-12-17(21(24)26-2)20(23)22(25)27-3/h4-11H,12-14H2,1-3H3
InChIKeyDQYKDVOJIWASQS-UHFFFAOYSA-N
XLogP3.68
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.68
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-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632100) is dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2SCc2ccc(C)cc2)COC1.
What is the InChIKey of dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is DQYKDVOJIWASQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-15-8-10-16(11-9-15)13-29-19-7-5-4-6-18(19)23-14-28-12-17(21(24)26-2)20(23)22(25)27-3/h4-11H,12-14H2,1-3H3.
What are the key properties of dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-[(4-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 413.50 g/mol, XLogP of 3.68, 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-methylphenyl)methylsulfanyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).