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

C42H35Cl2F6N11O5S2 — CID 157221472

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

2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-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 157221472) has the molecular formula C42H35Cl2F6N11O5S2 and a molecular weight of 1022.84 g/mol. Its IUPAC name is 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-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: 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-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: 157221472
• Molecular Formula: C42H35Cl2F6N11O5S2
• Molecular Weight: 1022.84 g/mol
• Exact Mass: 1021.15
• IUPAC Name: 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-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: CC(C)(Nc1ccc(Cl)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1.CCOC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
• InChI: InChI=1S/C22H19ClF3N5O3S.C20H16ClF3N6O2S/c1-4-34-18(32)11-7-10(5-6-14(11)23)30-21(2,3)19(33)29-20-28-16-13(22(24,25)26)8-15-12(9-27-31-15)17(16)35-20;1-19(2,29-8-3-4-12(21)9(5-8)16(25)31)17(32)28-18-27-14-11(20(22,23)24)6-13-10(7-26-30-13)15(14)33-18/h5-9,30H,4H2,1-3H3,(H,27,31)(H,28,29,33);3-7,29H,1-2H3,(H2,25,31)(H,26,30)(H,27,28,32)
• InChIKey: ATAUJCNXRDXRIU-UHFFFAOYSA-N
• XLogP: 10.62
• TPSA: 234.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1022.84
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-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 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-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 157221472) is 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-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 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-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 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-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 CC(C)(Nc1ccc(Cl)c(C(N)=O)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1.CCOC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl.

What is the InChIKey of 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-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 ATAUJCNXRDXRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O3S.C20H16ClF3N6O2S/c1-4-34-18(32)11-7-10(5-6-14(11)23)30-21(2,3)19(33)29-20-28-16-13(22(24,25)26)8-15-12(9-27-31-15)17(16)35-20;1-19(2,29-8-3-4-12(21)9(5-8)16(25)31)17(32)28-18-27-14-11(20(22,23)24)6-13-10(7-26-30-13)15(14)33-18/h5-9,30H,4H2,1-3H3,(H,27,31)(H,28,29,33);3-7,29H,1-2H3,(H2,25,31)(H,26,30)(H,27,28,32).

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

2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-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 1022.84 g/mol, XLogP of 10.62, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide;ethyl 2-chloro-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 157221472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).