methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C27H20F3NO5S — CID 44556457

IUPACmethyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1CS(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C27H20F3NO5S/c1-36-26(33)22-15-37(34,35)25-24(18-9-5-10-20(13-18)27(28,29)30)19(14-23(32)31(22)25)12-17-8-4-7-16-6-2-3-11-21(16)17/h2-11,13-14,22H,12,15H2,1H3/t22-/m0/s1
InChIKeyFNPSSFSPLPFAJA-QFIPXVFZSA-N
MW527.52 g/mol
LogP4.78
Rot. Bonds4

About methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 44556457) has the molecular formula C27H20F3NO5S and a molecular weight of 527.52 g/mol. Its IUPAC name is methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID44556457
Molecular FormulaC27H20F3NO5S
Molecular Weight527.52 g/mol
Exact Mass527.10
IUPAC Namemethyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@@H]1CS(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C27H20F3NO5S/c1-36-26(33)22-15-37(34,35)25-24(18-9-5-10-20(13-18)27(28,29)30)19(14-23(32)31(22)25)12-17-8-4-7-16-6-2-3-11-21(16)17/h2-11,13-14,22H,12,15H2,1H3/t22-/m0/s1
InChIKeyFNPSSFSPLPFAJA-QFIPXVFZSA-N
XLogP4.78
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate with MolForge

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Related Compounds

2-[4-methoxycarbonyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazin-2-yl]acetic acid
CID 163534436
methyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butyl]-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
CID 166171652
2-butyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171574
methyl 6-bromo-8-(3-fluorophenyl)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 166171711
N,2-dimethyl-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxamide
CID 166171350
3-(hydroxymethyl)-7-(naphthalen-1-ylmethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166171399
methyl 6-formyl-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 166171703
methyl 6-chloro-1-(cyclohexylmethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydroimidazo[1,2-a]pyridine-3-carboxylate
CID 170264605
methyl 7-amino-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-2-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylate
CID 170263761
7-ethyl-2-methyl-8-(naphthalen-1-ylmethyl)-1,1,6-trioxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171393
methyl (2R,3R)-7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 16732215
2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
CID 166171565

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 44556457) is methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is COC(=O)[C@@H]1CS(=O)(=O)c2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is FNPSSFSPLPFAJA-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H20F3NO5S/c1-36-26(33)22-15-37(34,35)25-24(18-9-5-10-20(13-18)27(28,29)30)19(14-23(32)31(22)25)12-17-8-4-7-16-6-2-3-11-21(16)17/h2-11,13-14,22H,12,15H2,1H3/t22-/m0/s1.
What are the key properties of methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 527.52 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-7-(naphthalen-1-ylmethyl)-1,1,5-trioxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 44556457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).