methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate

C26H23F3N2O6S — CID 10460169

About methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate

methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate (PubChem CID 10460169) has the molecular formula C26H23F3N2O6S and a molecular weight of 548.54 g/mol. Its IUPAC name is methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate
• PubChem CID: 10460169
• Molecular Formula: C26H23F3N2O6S
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.12
• IUPAC Name: methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate
• SMILES: COC(=O)C1(CC(=O)OC(C)(C)C)C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccccc21
• InChI: InChI=1S/C26H23F3N2O6S/c1-24(2,3)37-20(32)12-25(23(35)36-4)16-8-6-5-7-15(16)21(33)31(22(25)34)13-19-30-17-11-14(26(27,28)29)9-10-18(17)38-19/h5-11H,12-13H2,1-4H3
• InChIKey: KNMSLNUMJNBBEF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 102.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate?

The IUPAC name of methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate (CID 10460169) is methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate.

What is the SMILES notation for methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate?

The canonical SMILES for methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate is COC(=O)C1(CC(=O)OC(C)(C)C)C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C(=O)c2ccccc21.

What is the InChIKey of methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate?

The InChIKey is KNMSLNUMJNBBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O6S/c1-24(2,3)37-20(32)12-25(23(35)36-4)16-8-6-5-7-15(16)21(33)31(22(25)34)13-19-30-17-11-14(26(27,28)29)9-10-18(17)38-19/h5-11H,12-13H2,1-4H3.

What are the key properties of methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate?

methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate has a molecular weight of 548.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxo-2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]isoquinoline-4-carboxylate is sourced from PubChem (CID 10460169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).