1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

C23H24N4O3S — CID 20924484

About 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea

1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (PubChem CID 20924484) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.

Molecular Properties

• Compound Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
• PubChem CID: 20924484
• Molecular Formula: C23H24N4O3S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.16
• IUPAC Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea
• SMILES: CCOc1ccc2nc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)sc2c1
• InChI: InChI=1S/C23H24N4O3S/c1-4-30-15-9-10-18-20(11-15)31-23(25-18)26-22(29)24-19-13-27(12-14(2)3)21(28)17-8-6-5-7-16(17)19/h5-11,13-14H,4,12H2,1-3H3,(H2,24,25,26,29)
• InChIKey: STKGMQODTLRQRG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?

The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea (CID 20924484) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea.

What is the SMILES notation for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?

The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is CCOc1ccc2nc(NC(=O)Nc3cn(CC(C)C)c(=O)c4ccccc34)sc2c1.

What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?

The InChIKey is STKGMQODTLRQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-4-30-15-9-10-18-20(11-15)31-23(25-18)26-22(29)24-19-13-27(12-14(2)3)21(28)17-8-6-5-7-16(17)19/h5-11,13-14H,4,12H2,1-3H3,(H2,24,25,26,29).

What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea?

1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea has a molecular weight of 436.54 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[2-(2-methylpropyl)-1-oxoisoquinolin-4-yl]urea is sourced from PubChem (CID 20924484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).