1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid

C23H21F3N4O6S — CID 118091938

About 1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid

1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 118091938) has the molecular formula C23H21F3N4O6S and a molecular weight of 538.50 g/mol. Its IUPAC name is 1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
• PubChem CID: 118091938
• Molecular Formula: C23H21F3N4O6S
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.11
• IUPAC Name: 1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid
• SMILES: CN1c2ccc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)cc2N(C)S1(O)O
• InChI: InChI=1S/C23H21F3N4O6S/c1-27-18-8-6-12(10-19(18)28(2)37(27,35)36)29-11-15(21(32)33)20(31)30(22(29)34)17-9-7-13-14(17)4-3-5-16(13)23(24,25)26/h3-6,8,10-11,17,35-36H,7,9H2,1-2H3,(H,32,33)/t17-/m1/s1
• InChIKey: VXZZAVBRFYRJIG-QGZVFWFLSA-N
• XLogP: 3.72
• TPSA: 128.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?

The IUPAC name of 1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid (CID 118091938) is 1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid is CN1c2ccc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)cc2N(C)S1(O)O.

What is the InChIKey of 1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?

The InChIKey is VXZZAVBRFYRJIG-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21F3N4O6S/c1-27-18-8-6-12(10-19(18)28(2)37(27,35)36)29-11-15(21(32)33)20(31)30(22(29)34)17-9-7-13-14(17)4-3-5-16(13)23(24,25)26/h3-6,8,10-11,17,35-36H,7,9H2,1-2H3,(H,32,33)/t17-/m1/s1.

What are the key properties of 1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid?

1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 538.50 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dihydroxy-1,3-dimethyl-2λ4,1,3-benzothiadiazol-5-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118091938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).