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

C26H18F3NO4S — CID 52916592

IUPAC(3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(COc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C26H18F3NO4S/c27-26(28,29)18-8-3-7-16(11-18)23-17(12-22(31)30-20(25(32)33)14-35-24(23)30)13-34-21-10-4-6-15-5-1-2-9-19(15)21/h1-12,20H,13-14H2,(H,32,33)/t20-/m0/s1
InChIKeyJRKKNZKTRFDLAG-FQEVSTJZSA-N
MW497.49 g/mol
LogP6.00
Rot. Bonds5

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

(3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 52916592) has the molecular formula C26H18F3NO4S and a molecular weight of 497.49 g/mol. Its IUPAC name is (3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID52916592
Molecular FormulaC26H18F3NO4S
Molecular Weight497.49 g/mol
Exact Mass497.09
IUPAC Name(3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(COc3cccc4ccccc34)cc(=O)n21
InChIInChI=1S/C26H18F3NO4S/c27-26(28,29)18-8-3-7-16(11-18)23-17(12-22(31)30-20(25(32)33)14-35-24(23)30)13-34-21-10-4-6-15-5-1-2-9-19(15)21/h1-12,20H,13-14H2,(H,32,33)/t20-/m0/s1
InChIKeyJRKKNZKTRFDLAG-FQEVSTJZSA-N
XLogP6.00
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 52916592) is (3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is O=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(COc3cccc4ccccc34)cc(=O)n21.
What is the InChIKey of (3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is JRKKNZKTRFDLAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H18F3NO4S/c27-26(28,29)18-8-3-7-16(11-18)23-17(12-22(31)30-20(25(32)33)14-35-24(23)30)13-34-21-10-4-6-15-5-1-2-9-19(15)21/h1-12,20H,13-14H2,(H,32,33)/t20-/m0/s1.
What are the key properties of (3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 497.49 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-(naphthalen-1-yloxymethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 52916592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).