7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C29H22F3NO3S — CID 166171555

IUPAC7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCc1sc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n2c1C(=O)O
InChIInChI=1S/C29H22F3NO3S/c1-2-7-23-26(28(35)36)33-24(34)16-20(14-18-10-5-9-17-8-3-4-13-22(17)18)25(27(33)37-23)19-11-6-12-21(15-19)29(30,31)32/h3-6,8-13,15-16H,2,7,14H2,1H3,(H,35,36)
InChIKeyQFIIJRJPOHOLMN-UHFFFAOYSA-N
MW521.56 g/mol
LogP7.44
Rot. Bonds6

About 7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 166171555) has the molecular formula C29H22F3NO3S and a molecular weight of 521.56 g/mol. Its IUPAC name is 7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID166171555
Molecular FormulaC29H22F3NO3S
Molecular Weight521.56 g/mol
Exact Mass521.13
IUPAC Name7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCc1sc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n2c1C(=O)O
InChIInChI=1S/C29H22F3NO3S/c1-2-7-23-26(28(35)36)33-24(34)16-20(14-18-10-5-9-17-8-3-4-13-22(17)18)25(27(33)37-23)19-11-6-12-21(15-19)29(30,31)32/h3-6,8-13,15-16H,2,7,14H2,1H3,(H,35,36)
InChIKeyQFIIJRJPOHOLMN-UHFFFAOYSA-N
XLogP7.44
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.56
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 166171555) is 7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is CCCc1sc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n2c1C(=O)O.
What is the InChIKey of 7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is QFIIJRJPOHOLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3NO3S/c1-2-7-23-26(28(35)36)33-24(34)16-20(14-18-10-5-9-17-8-3-4-13-22(17)18)25(27(33)37-23)19-11-6-12-21(15-19)29(30,31)32/h3-6,8-13,15-16H,2,7,14H2,1H3,(H,35,36).
What are the key properties of 7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 521.56 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(naphthalen-1-ylmethyl)-5-oxo-2-propyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 166171555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).