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

C22H16F3NO4S — CID 52916469

IUPAC(3R)-5-oxo-7-(phenoxymethyl)-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(COc3ccccc3)cc(=O)n21
InChIInChI=1S/C22H16F3NO4S/c23-22(24,25)15-6-4-5-13(9-15)19-14(11-30-16-7-2-1-3-8-16)10-18(27)26-17(21(28)29)12-31-20(19)26/h1-10,17H,11-12H2,(H,28,29)/t17-/m0/s1
InChIKeyWWLHRSPCLPQDSF-KRWDZBQOSA-N
MW447.43 g/mol
LogP4.84
Rot. Bonds5

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

(3R)-5-oxo-7-(phenoxymethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 52916469) has the molecular formula C22H16F3NO4S and a molecular weight of 447.43 g/mol. Its IUPAC name is (3R)-5-oxo-7-(phenoxymethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-oxo-7-(phenoxymethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID52916469
Molecular FormulaC22H16F3NO4S
Molecular Weight447.43 g/mol
Exact Mass447.08
IUPAC Name(3R)-5-oxo-7-(phenoxymethyl)-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(COc3ccccc3)cc(=O)n21
InChIInChI=1S/C22H16F3NO4S/c23-22(24,25)15-6-4-5-13(9-15)19-14(11-30-16-7-2-1-3-8-16)10-18(27)26-17(21(28)29)12-31-20(19)26/h1-10,17H,11-12H2,(H,28,29)/t17-/m0/s1
InChIKeyWWLHRSPCLPQDSF-KRWDZBQOSA-N
XLogP4.84
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-oxo-7-(phenoxymethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (3R)-5-oxo-7-(phenoxymethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 52916469) is (3R)-5-oxo-7-(phenoxymethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (3R)-5-oxo-7-(phenoxymethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (3R)-5-oxo-7-(phenoxymethyl)-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(COc3ccccc3)cc(=O)n21.
What is the InChIKey of (3R)-5-oxo-7-(phenoxymethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is WWLHRSPCLPQDSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H16F3NO4S/c23-22(24,25)15-6-4-5-13(9-15)19-14(11-30-16-7-2-1-3-8-16)10-18(27)26-17(21(28)29)12-31-20(19)26/h1-10,17H,11-12H2,(H,28,29)/t17-/m0/s1.
What are the key properties of (3R)-5-oxo-7-(phenoxymethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(3R)-5-oxo-7-(phenoxymethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 447.43 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-oxo-7-(phenoxymethyl)-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 52916469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).