2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)

C31H31F9N4O9S — CID 117077048

About 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)

2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 117077048) has the molecular formula C31H31F9N4O9S and a molecular weight of 806.66 g/mol. Its IUPAC name is 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077048
• Molecular Formula: C31H31F9N4O9S
• Molecular Weight: 806.66 g/mol
• Exact Mass: 806.17
• IUPAC Name: 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc2c(c1)CC(c1nc3c(OCCN(C)C)cc(-c4cn[nH]c4C)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28N4O3S.3C2HF3O2/c1-15-20(13-26-28-15)16-11-22(31-8-7-29(2)3)24-23(12-16)33-25(27-24)18-9-17-10-19(30-4)5-6-21(17)32-14-18;3*3-2(4,5)1(6)7/h5-6,10-13,18H,7-9,14H2,1-4H3,(H,26,28);3*(H,6,7)
• InChIKey: NGSWHIOQDIFCNO-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 184.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.66
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) (CID 117077048) is 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)CC(c1nc3c(OCCN(C)C)cc(-c4cn[nH]c4C)cc3s1)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is NGSWHIOQDIFCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S.3C2HF3O2/c1-15-20(13-26-28-15)16-11-22(31-8-7-29(2)3)24-23(12-16)33-25(27-24)18-9-17-10-19(30-4)5-6-21(17)32-14-18;3*3-2(4,5)1(6)7/h5-6,10-13,18H,7-9,14H2,1-4H3,(H,26,28);3*(H,6,7).

What are the key properties of 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid)?

2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 806.66 g/mol, XLogP of 6.56, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-4-yl]oxy]-N,N-dimethylethanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).