2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid

C22H15F3N4O5S — CID 118069654

About 2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid

2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid (PubChem CID 118069654) has the molecular formula C22H15F3N4O5S and a molecular weight of 504.45 g/mol. Its IUPAC name is 2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid
• PubChem CID: 118069654
• Molecular Formula: C22H15F3N4O5S
• Molecular Weight: 504.45 g/mol
• Exact Mass: 504.07
• IUPAC Name: 2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid
• SMILES: Cn1c(=O)sc2cc(-n3nc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
• InChI: InChI=1S/C22H15F3N4O5S/c1-27-15-7-5-10(9-16(15)35-21(27)34)29-20(33)28(18(30)17(26-29)19(31)32)14-8-6-11-12(14)3-2-4-13(11)22(23,24)25/h2-5,7,9,14H,6,8H2,1H3,(H,31,32)/t14-/m1/s1
• InChIKey: XBPGSMZLSBGCPM-CQSZACIVSA-N
• XLogP: 2.56
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid?

The IUPAC name of 2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid (CID 118069654) is 2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid.

What is the SMILES notation for 2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid?

The canonical SMILES for 2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid is Cn1c(=O)sc2cc(-n3nc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21.

What is the InChIKey of 2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid?

The InChIKey is XBPGSMZLSBGCPM-CQSZACIVSA-N. The full InChI is InChI=1S/C22H15F3N4O5S/c1-27-15-7-5-10(9-16(15)35-21(27)34)29-20(33)28(18(30)17(26-29)19(31)32)14-8-6-11-12(14)3-2-4-13(11)22(23,24)25/h2-5,7,9,14H,6,8H2,1H3,(H,31,32)/t14-/m1/s1.

What are the key properties of 2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid?

2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid has a molecular weight of 504.45 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3,5-dioxo-4-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,2,4-triazine-6-carboxylic acid is sourced from PubChem (CID 118069654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).