2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid

C29H25F3N2O5S — CID 166171565

About 2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid

2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (PubChem CID 166171565) has the molecular formula C29H25F3N2O5S and a molecular weight of 570.59 g/mol. Its IUPAC name is 2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
• PubChem CID: 166171565
• Molecular Formula: C29H25F3N2O5S
• Molecular Weight: 570.59 g/mol
• Exact Mass: 570.14
• IUPAC Name: 2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid
• SMILES: O=C(O)C1CN(C[C@@H](O)CO)Sc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21
• InChI: InChI=1S/C29H25F3N2O5S/c30-29(31,32)21-9-4-8-19(12-21)26-20(11-18-7-3-6-17-5-1-2-10-23(17)18)13-25(37)34-24(28(38)39)15-33(40-27(26)34)14-22(36)16-35/h1-10,12-13,22,24,35-36H,11,14-16H2,(H,38,39)/t22-,24?/m1/s1
• InChIKey: AUHUEYNQKZXTEE-LETIRJCYSA-N
• XLogP: 4.58
• TPSA: 103.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.59
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?

The IUPAC name of 2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid (CID 166171565) is 2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid.

What is the SMILES notation for 2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?

The canonical SMILES for 2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is O=C(O)C1CN(C[C@@H](O)CO)Sc2c(-c3cccc(C(F)(F)F)c3)c(Cc3cccc4ccccc34)cc(=O)n21.

What is the InChIKey of 2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?

The InChIKey is AUHUEYNQKZXTEE-LETIRJCYSA-N. The full InChI is InChI=1S/C29H25F3N2O5S/c30-29(31,32)21-9-4-8-19(12-21)26-20(11-18-7-3-6-17-5-1-2-10-23(17)18)13-25(37)34-24(28(38)39)15-33(40-27(26)34)14-22(36)16-35/h1-10,12-13,22,24,35-36H,11,14-16H2,(H,38,39)/t22-,24?/m1/s1.

What are the key properties of 2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid?

2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid has a molecular weight of 570.59 g/mol, XLogP of 4.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2,3-dihydroxypropyl]-8-(naphthalen-1-ylmethyl)-6-oxo-9-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrido[1,2-e][1,2,5]thiadiazine-4-carboxylic acid is sourced from PubChem (CID 166171565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).