N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol

C25H24F2N6O3S — CID 143862060

About N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol

N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol (PubChem CID 143862060) has the molecular formula C25H24F2N6O3S and a molecular weight of 526.57 g/mol. Its IUPAC name is N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol.

Molecular Properties

• Compound Name: N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol
• PubChem CID: 143862060
• Molecular Formula: C25H24F2N6O3S
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.16
• IUPAC Name: N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol
• SMILES: OCCO.[H]/N=C/c1c(F)cc(-n2nc(-c3ccc(C)nc3)c3c2-c2sc(NC(C)=O)nc2CC3)cc1F
• InChI: InChI=1S/C23H18F2N6OS.C2H6O2/c1-11-3-4-13(10-27-11)20-15-5-6-19-22(33-23(29-19)28-12(2)32)21(15)31(30-20)14-7-17(24)16(9-26)18(25)8-14;3-1-2-4/h3-4,7-10,26H,5-6H2,1-2H3,(H,28,29,32);3-4H,1-2H2/b26-9+
• InChIKey: PWEJGUFKLLCKAN-LJWPXOKUSA-N
• XLogP: 3.67
• TPSA: 137.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol?

The IUPAC name of N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol (CID 143862060) is N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol.

What is the SMILES notation for N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol?

The canonical SMILES for N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol is OCCO.[H]/N=C/c1c(F)cc(-n2nc(-c3ccc(C)nc3)c3c2-c2sc(NC(C)=O)nc2CC3)cc1F.

What is the InChIKey of N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol?

The InChIKey is PWEJGUFKLLCKAN-LJWPXOKUSA-N. The full InChI is InChI=1S/C23H18F2N6OS.C2H6O2/c1-11-3-4-13(10-27-11)20-15-5-6-19-22(33-23(29-19)28-12(2)32)21(15)31(30-20)14-7-17(24)16(9-26)18(25)8-14;3-1-2-4/h3-4,7-10,26H,5-6H2,1-2H3,(H,28,29,32);3-4H,1-2H2/b26-9+;.

What are the key properties of N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol?

N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol has a molecular weight of 526.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluoro-4-methanimidoylphenyl)-3-(6-methyl-3-pyridinyl)-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide;ethane-1,2-diol is sourced from PubChem (CID 143862060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).