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

C26H19ClF3N5O3S — CID 24769478

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

ethyl 2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]benzoate (PubChem CID 24769478) has the molecular formula C26H19ClF3N5O3S and a molecular weight of 573.98 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]benzoate
• PubChem CID: 24769478
• Molecular Formula: C26H19ClF3N5O3S
• Molecular Weight: 573.98 g/mol
• Exact Mass: 573.08
• IUPAC Name: ethyl 2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]benzoate
• SMILES: CCOC(=O)c1cc(NC(C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl
• InChI: InChI=1S/C26H19ClF3N5O3S/c1-2-38-24(37)15-10-14(8-9-18(15)27)32-20(13-6-4-3-5-7-13)23(36)34-25-33-21-17(26(28,29)30)11-19-16(12-31-35-19)22(21)39-25/h3-12,20,32H,2H2,1H3,(H,31,35)(H,33,34,36)
• InChIKey: MYARIELKMBFOEX-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.98
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]benzoate (CID 24769478) is ethyl 2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]benzoate.

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

The canonical SMILES for ethyl 2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]benzoate is CCOC(=O)c1cc(NC(C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl.

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

The InChIKey is MYARIELKMBFOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N5O3S/c1-2-38-24(37)15-10-14(8-9-18(15)27)32-20(13-6-4-3-5-7-13)23(36)34-25-33-21-17(26(28,29)30)11-19-16(12-31-35-19)22(21)39-25/h3-12,20,32H,2H2,1H3,(H,31,35)(H,33,34,36).

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

ethyl 2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]benzoate has a molecular weight of 573.98 g/mol, XLogP of 6.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[[2-oxo-1-phenyl-2-[[4-(trifluoromethyl)-6H-pyrazolo[5,4-g][1,3]benzothiazol-2-yl]amino]ethyl]amino]benzoate is sourced from PubChem (CID 24769478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).