propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate

C24H24F3N5O3S — CID 88980352

About propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate

propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate (PubChem CID 88980352) has the molecular formula C24H24F3N5O3S and a molecular weight of 519.55 g/mol. Its IUPAC name is propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate
• PubChem CID: 88980352
• Molecular Formula: C24H24F3N5O3S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.16
• IUPAC Name: propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate
• SMILES: Cc1ccc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)cc1C(=O)OC(C)C
• InChI: InChI=1S/C24H24F3N5O3S/c1-11(2)35-20(33)14-8-13(7-6-12(14)3)31-23(4,5)21(34)30-22-29-18-16(24(25,26)27)9-17-15(10-28-32-17)19(18)36-22/h6-11,31H,1-5H3,(H,28,32)(H,29,30,34)
• InChIKey: UQPISWDEOMJEMU-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate?

The IUPAC name of propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate (CID 88980352) is propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate.

What is the SMILES notation for propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate?

The canonical SMILES for propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate is Cc1ccc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)cc1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate?

The InChIKey is UQPISWDEOMJEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3S/c1-11(2)35-20(33)14-8-13(7-6-12(14)3)31-23(4,5)21(34)30-22-29-18-16(24(25,26)27)9-17-15(10-28-32-17)19(18)36-22/h6-11,31H,1-5H3,(H,28,32)(H,29,30,34).

What are the key properties of propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate?

propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate has a molecular weight of 519.55 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzoate is sourced from PubChem (CID 88980352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).