4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid

C27H21F3N2O5S — CID 163461926

IUPAC4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCC1(C(=O)O)CNS(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C27H21F3N2O5S/c1-26(25(34)35)15-31-38(36,37)24-23(18-9-5-10-20(13-18)27(28,29)30)19(14-22(33)32(24)26)12-17-8-4-7-16-6-2-3-11-21(16)17/h2-11,13-14,31H,12,15H2,1H3,(H,34,35)
InChIKeyBPIDIWXWPSNBPS-UHFFFAOYSA-N
MW542.54 g/mol
LogP4.37
Rot. Bonds4

About 4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid

4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (PubChem CID 163461926) has the molecular formula C27H21F3N2O5S and a molecular weight of 542.54 g/mol. Its IUPAC name is 4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
PubChem CID163461926
Molecular FormulaC27H21F3N2O5S
Molecular Weight542.54 g/mol
Exact Mass542.11
IUPAC Name4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
SMILESCC1(C(=O)O)CNS(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C27H21F3N2O5S/c1-26(25(34)35)15-31-38(36,37)24-23(18-9-5-10-20(13-18)27(28,29)30)19(14-22(33)32(24)26)12-17-8-4-7-16-6-2-3-11-21(16)17/h2-11,13-14,31H,12,15H2,1H3,(H,34,35)
InChIKeyBPIDIWXWPSNBPS-UHFFFAOYSA-N
XLogP4.37
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The IUPAC name of 4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (CID 163461926) is 4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The canonical SMILES for 4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is CC1(C(=O)O)CNS(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of 4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
The InChIKey is BPIDIWXWPSNBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O5S/c1-26(25(34)35)15-31-38(36,37)24-23(18-9-5-10-20(13-18)27(28,29)30)19(14-22(33)32(24)26)12-17-8-4-7-16-6-2-3-11-21(16)17/h2-11,13-14,31H,12,15H2,1H3,(H,34,35).
What are the key properties of 4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?
4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid has a molecular weight of 542.54 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is sourced from PubChem (CID 163461926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).