N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide

C26H23N3O3S — CID 16562154

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide (PubChem CID 16562154) has the molecular formula C26H23N3O3S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide.

Molecular Properties

• Compound Name: N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
• PubChem CID: 16562154
• Molecular Formula: C26H23N3O3S
• Molecular Weight: 457.56 g/mol
• Exact Mass: 457.15
• IUPAC Name: N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
• SMILES: CC(c1nc2ccccc2s1)N(C)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C26H23N3O3S/c1-16(24-27-20-12-3-4-13-21(20)33-24)28(2)22(30)14-7-15-29-25(31)18-10-5-8-17-9-6-11-19(23(17)18)26(29)32/h3-6,8-13,16H,7,14-15H2,1-2H3
• InChIKey: UEKZYVXRMMFKCB-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.56
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide?

The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide (CID 16562154) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide.

What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide?

The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide is CC(c1nc2ccccc2s1)N(C)C(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.

What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide?

The InChIKey is UEKZYVXRMMFKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3S/c1-16(24-27-20-12-3-4-13-21(20)33-24)28(2)22(30)14-7-15-29-25(31)18-10-5-8-17-9-6-11-19(23(17)18)26(29)32/h3-6,8-13,16H,7,14-15H2,1-2H3.

What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide?

N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide has a molecular weight of 457.56 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide is sourced from PubChem (CID 16562154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).