N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide

C30H21N3O4S — CID 166184992

About N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide

N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide (PubChem CID 166184992) has the molecular formula C30H21N3O4S and a molecular weight of 519.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide
• PubChem CID: 166184992
• Molecular Formula: C30H21N3O4S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.13
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide
• SMILES: COc1cccc(N(C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c2nc3ccccc3s2)c1
• InChI: InChI=1S/C30H21N3O4S/c1-37-22-11-7-10-21(17-22)33(30-31-25-14-4-5-15-26(25)38-30)27(34)20-9-6-8-19(16-20)18-32-28(35)23-12-2-3-13-24(23)29(32)36/h2-17H,18H2,1H3
• InChIKey: JUUWJOZSPJZCQL-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 79.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide (CID 166184992) is N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide is COc1cccc(N(C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)c2nc3ccccc3s2)c1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide?

The InChIKey is JUUWJOZSPJZCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O4S/c1-37-22-11-7-10-21(17-22)33(30-31-25-14-4-5-15-26(25)38-30)27(34)20-9-6-8-19(16-20)18-32-28(35)23-12-2-3-13-24(23)29(32)36/h2-17H,18H2,1H3.

What are the key properties of N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide?

N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide has a molecular weight of 519.58 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 166184992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).