2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C25H17FN4O4S — CID 44945886

About 2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 44945886) has the molecular formula C25H17FN4O4S and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 44945886
• Molecular Formula: C25H17FN4O4S
• Molecular Weight: 488.50 g/mol
• Exact Mass: 488.10
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)CN3C(=O)c4ccccc4C3=O)sc2c1
• InChI: InChI=1S/C25H17FN4O4S/c1-34-17-10-11-20-21(12-17)35-25(28-20)30(27-13-15-6-8-16(26)9-7-15)22(31)14-29-23(32)18-4-2-3-5-19(18)24(29)33/h2-13H,14H2,1H3/b27-13+
• InChIKey: GNQUPBAXMKUOBV-UVHMKAGCSA-N
• XLogP: 4.11
• TPSA: 92.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.50
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 44945886) is 2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(N(/N=C/c3ccc(F)cc3)C(=O)CN3C(=O)c4ccccc4C3=O)sc2c1.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is GNQUPBAXMKUOBV-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H17FN4O4S/c1-34-17-10-11-20-21(12-17)35-25(28-20)30(27-13-15-6-8-16(26)9-7-15)22(31)14-29-23(32)18-4-2-3-5-19(18)24(29)33/h2-13H,14H2,1H3/b27-13+.

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 488.50 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 44945886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).