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

C32H20F3NO3S — CID 166171376

IUPAC7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)sc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIInChI=1S/C32H20F3NO3S/c33-32(34,35)24-14-7-13-22(17-24)27-23(16-21-12-6-11-19-8-4-5-15-25(19)21)18-26(37)36-28(31(38)39)29(40-30(27)36)20-9-2-1-3-10-20/h1-15,17-18H,16H2,(H,38,39)
InChIKeyGNKZATSBFYERHJ-UHFFFAOYSA-N
MW555.58 g/mol
LogP8.16
Rot. Bonds5

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

7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 166171376) has the molecular formula C32H20F3NO3S and a molecular weight of 555.58 g/mol. Its IUPAC name is 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID166171376
Molecular FormulaC32H20F3NO3S
Molecular Weight555.58 g/mol
Exact Mass555.11
IUPAC Name7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2)sc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n12
InChIInChI=1S/C32H20F3NO3S/c33-32(34,35)24-14-7-13-22(17-24)27-23(16-21-12-6-11-19-8-4-5-15-25(19)21)18-26(37)36-28(31(38)39)29(40-30(27)36)20-9-2-1-3-10-20/h1-15,17-18H,16H2,(H,38,39)
InChIKeyGNKZATSBFYERHJ-UHFFFAOYSA-N
XLogP8.16
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 58.16
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-phenyl-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-phenyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 166171376) is 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-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-phenyl-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-phenyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)c1c(-c2ccccc2)sc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n12.
What is the InChIKey of 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is GNKZATSBFYERHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20F3NO3S/c33-32(34,35)24-14-7-13-22(17-24)27-23(16-21-12-6-11-19-8-4-5-15-25(19)21)18-26(37)36-28(31(38)39)29(40-30(27)36)20-9-2-1-3-10-20/h1-15,17-18H,16H2,(H,38,39).
What are the key properties of 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 555.58 g/mol, XLogP of 8.16, 5 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-phenyl-8-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 166171376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).