6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide

C21H15F3N4O3S — CID 39055007

About 6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide

6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide (PubChem CID 39055007) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is 6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide
• PubChem CID: 39055007
• Molecular Formula: C21H15F3N4O3S
• Molecular Weight: 460.44 g/mol
• Exact Mass: 460.08
• IUPAC Name: 6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide
• SMILES: Cc1cc(=O)c(C(=O)Nc2nc3ccc(OCC(F)(F)F)cc3s2)nn1-c1ccccc1
• InChI: InChI=1S/C21H15F3N4O3S/c1-12-9-16(29)18(27-28(12)13-5-3-2-4-6-13)19(30)26-20-25-15-8-7-14(10-17(15)32-20)31-11-21(22,23)24/h2-10H,11H2,1H3,(H,25,26,30)
• InChIKey: XAYXYYHBUZSISC-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.44
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide?

The IUPAC name of 6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide (CID 39055007) is 6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide?

The canonical SMILES for 6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)Nc2nc3ccc(OCC(F)(F)F)cc3s2)nn1-c1ccccc1.

What is the InChIKey of 6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide?

The InChIKey is XAYXYYHBUZSISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c1-12-9-16(29)18(27-28(12)13-5-3-2-4-6-13)19(30)26-20-25-15-8-7-14(10-17(15)32-20)31-11-21(22,23)24/h2-10H,11H2,1H3,(H,25,26,30).

What are the key properties of 6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide?

6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide has a molecular weight of 460.44 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-4-oxo-1-phenyl-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 39055007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).