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

C22H17F3N2O5S2 — CID 52916355

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

(3R)-7-(benzenesulfonamidomethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 52916355) has the molecular formula C22H17F3N2O5S2 and a molecular weight of 510.52 g/mol. Its IUPAC name is (3R)-7-(benzenesulfonamidomethyl)-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-(benzenesulfonamidomethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
• PubChem CID: 52916355
• Molecular Formula: C22H17F3N2O5S2
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.05
• IUPAC Name: (3R)-7-(benzenesulfonamidomethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(CNS(=O)(=O)c3ccccc3)cc(=O)n21
• InChI: InChI=1S/C22H17F3N2O5S2/c23-22(24,25)15-6-4-5-13(9-15)19-14(11-26-34(31,32)16-7-2-1-3-8-16)10-18(28)27-17(21(29)30)12-33-20(19)27/h1-10,17,26H,11-12H2,(H,29,30)/t17-/m0/s1
• InChIKey: KOQDBYAKWZBZMY-KRWDZBQOSA-N
• XLogP: 3.74
• TPSA: 105.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(benzenesulfonamidomethyl)-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-(benzenesulfonamidomethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 52916355) is (3R)-7-(benzenesulfonamidomethyl)-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-(benzenesulfonamidomethyl)-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-(benzenesulfonamidomethyl)-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(CNS(=O)(=O)c3ccccc3)cc(=O)n21.

What is the InChIKey of (3R)-7-(benzenesulfonamidomethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?

The InChIKey is KOQDBYAKWZBZMY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17F3N2O5S2/c23-22(24,25)15-6-4-5-13(9-15)19-14(11-26-34(31,32)16-7-2-1-3-8-16)10-18(28)27-17(21(29)30)12-33-20(19)27/h1-10,17,26H,11-12H2,(H,29,30)/t17-/m0/s1.

What are the key properties of (3R)-7-(benzenesulfonamidomethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?

(3R)-7-(benzenesulfonamidomethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 510.52 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-(benzenesulfonamidomethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 52916355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).