methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate

C27H21F3N2O5S — CID 102167230

IUPACmethyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
SMILESCOC(=O)C1CNS(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C27H21F3N2O5S/c1-37-26(34)22-15-31-38(35,36)25-24(18-9-5-10-20(13-18)27(28,29)30)19(14-23(33)32(22)25)12-17-8-4-7-16-6-2-3-11-21(16)17/h2-11,13-14,22,31H,12,15H2,1H3
InChIKeyMXNHCGJBEKCHAE-UHFFFAOYSA-N
MW542.54 g/mol
LogP4.28
Rot. Bonds4

About methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate

methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate (PubChem CID 102167230) has the molecular formula C27H21F3N2O5S and a molecular weight of 542.54 g/mol. Its IUPAC name is methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
PubChem CID102167230
Molecular FormulaC27H21F3N2O5S
Molecular Weight542.54 g/mol
Exact Mass542.11
IUPAC Namemethyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
SMILESCOC(=O)C1CNS(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C27H21F3N2O5S/c1-37-26(34)22-15-31-38(35,36)25-24(18-9-5-10-20(13-18)27(28,29)30)19(14-23(33)32(22)25)12-17-8-4-7-16-6-2-3-11-21(16)17/h2-11,13-14,22,31H,12,15H2,1H3
InChIKeyMXNHCGJBEKCHAE-UHFFFAOYSA-N
XLogP4.28
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?
The IUPAC name of methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate (CID 102167230) is methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate.
What is the SMILES notation for methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?
The canonical SMILES for methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate is COC(=O)C1CNS(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?
The InChIKey is MXNHCGJBEKCHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O5S/c1-37-26(34)22-15-31-38(35,36)25-24(18-9-5-10-20(13-18)27(28,29)30)19(14-23(33)32(22)25)12-17-8-4-7-16-6-2-3-11-21(16)17/h2-11,13-14,22,31H,12,15H2,1H3.
What are the key properties of methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate?
methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate has a molecular weight of 542.54 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate is sourced from PubChem (CID 102167230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).