(3R)-7-(anthracen-9-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

C30H20F3NO3S — CID 70690188

About (3R)-7-(anthracen-9-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

(3R)-7-(anthracen-9-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 70690188) has the molecular formula C30H20F3NO3S and a molecular weight of 531.56 g/mol. Its IUPAC name is (3R)-7-(anthracen-9-ylmethyl)-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-(anthracen-9-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
• PubChem CID: 70690188
• Molecular Formula: C30H20F3NO3S
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.11
• IUPAC Name: (3R)-7-(anthracen-9-ylmethyl)-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(Cc3c4ccccc4cc4ccccc34)cc(=O)n21
• InChI: InChI=1S/C30H20F3NO3S/c31-30(32,33)21-9-5-8-19(13-21)27-20(15-26(35)34-25(29(36)37)16-38-28(27)34)14-24-22-10-3-1-6-17(22)12-18-7-2-4-11-23(18)24/h1-13,15,25H,14,16H2,(H,36,37)/t25-/m0/s1
• InChIKey: MRMJNJYLAURTJY-VWLOTQADSA-N
• XLogP: 7.16
• TPSA: 59.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(anthracen-9-ylmethyl)-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-(anthracen-9-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 70690188) is (3R)-7-(anthracen-9-ylmethyl)-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-(anthracen-9-ylmethyl)-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-(anthracen-9-ylmethyl)-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(Cc3c4ccccc4cc4ccccc34)cc(=O)n21.

What is the InChIKey of (3R)-7-(anthracen-9-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?

The InChIKey is MRMJNJYLAURTJY-VWLOTQADSA-N. The full InChI is InChI=1S/C30H20F3NO3S/c31-30(32,33)21-9-5-8-19(13-21)27-20(15-26(35)34-25(29(36)37)16-38-28(27)34)14-24-22-10-3-1-6-17(22)12-18-7-2-4-11-23(18)24/h1-13,15,25H,14,16H2,(H,36,37)/t25-/m0/s1.

What are the key properties of (3R)-7-(anthracen-9-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?

(3R)-7-(anthracen-9-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 531.56 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-(anthracen-9-ylmethyl)-5-oxo-8-[3-(trifluoromethyl)phenyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 70690188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).