1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carbonitrile

C23H15F3N4O3S — CID 118070241

About 1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carbonitrile

1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carbonitrile (PubChem CID 118070241) has the molecular formula C23H15F3N4O3S and a molecular weight of 484.46 g/mol. Its IUPAC name is 1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carbonitrile
• PubChem CID: 118070241
• Molecular Formula: C23H15F3N4O3S
• Molecular Weight: 484.46 g/mol
• Exact Mass: 484.08
• IUPAC Name: 1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carbonitrile
• SMILES: Cn1c(=O)sc2cc(-n3cc(C#N)c(=O)n(C4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
• InChI: InChI=1S/C23H15F3N4O3S/c1-28-18-7-5-13(9-19(18)34-22(28)33)29-11-12(10-27)20(31)30(21(29)32)17-8-6-14-15(17)3-2-4-16(14)23(24,25)26/h2-5,7,9,11,17H,6,8H2,1H3
• InChIKey: WXUCFEBOSKDJPV-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 89.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carbonitrile (CID 118070241) is 1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carbonitrile is Cn1c(=O)sc2cc(-n3cc(C#N)c(=O)n(C4CCc5c4cccc5C(F)(F)F)c3=O)ccc21.

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

The InChIKey is WXUCFEBOSKDJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O3S/c1-28-18-7-5-13(9-19(18)34-22(28)33)29-11-12(10-27)20(31)30(21(29)32)17-8-6-14-15(17)3-2-4-16(14)23(24,25)26/h2-5,7,9,11,17H,6,8H2,1H3.

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

1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 484.46 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxo-3-[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118070241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).