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

C20H14F3N3O3S — CID 55764150

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

1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide (PubChem CID 55764150) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is 1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
• PubChem CID: 55764150
• Molecular Formula: C20H14F3N3O3S
• Molecular Weight: 433.41 g/mol
• Exact Mass: 433.07
• IUPAC Name: 1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
• SMILES: Cn1c(=O)cc(C(=O)Nc2nc3ccc(OCC(F)(F)F)cc3s2)c2ccccc21
• InChI: InChI=1S/C20H14F3N3O3S/c1-26-15-5-3-2-4-12(15)13(9-17(26)27)18(28)25-19-24-14-7-6-11(8-16(14)30-19)29-10-20(21,22)23/h2-9H,10H2,1H3,(H,24,25,28)
• InChIKey: MEUOELRYCSJIQX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.41
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide (CID 55764150) is 1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide.

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

The canonical SMILES for 1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide is Cn1c(=O)cc(C(=O)Nc2nc3ccc(OCC(F)(F)F)cc3s2)c2ccccc21.

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

The InChIKey is MEUOELRYCSJIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c1-26-15-5-3-2-4-12(15)13(9-17(26)27)18(28)25-19-24-14-7-6-11(8-16(14)30-19)29-10-20(21,22)23/h2-9H,10H2,1H3,(H,24,25,28).

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

1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide has a molecular weight of 433.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-oxo-N-[6-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 55764150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).