N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

C26H19BrN4O4S — CID 44942328

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 44942328) has the molecular formula C26H19BrN4O4S and a molecular weight of 563.43 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
• PubChem CID: 44942328
• Molecular Formula: C26H19BrN4O4S
• Molecular Weight: 563.43 g/mol
• Exact Mass: 562.03
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
• SMILES: COc1ccc(/C=N/N(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C26H19BrN4O4S/c1-35-20-9-2-16(3-10-20)15-28-31(26-29-21-11-6-18(27)14-22(21)36-26)25(34)17-4-7-19(8-5-17)30-23(32)12-13-24(30)33/h2-11,14-15H,12-13H2,1H3/b28-15+
• InChIKey: XWVHGIZRXRLABW-RWPZCVJISA-N
• XLogP: 5.40
• TPSA: 92.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.43
LogP ≤ 5	5.40
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 N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 44942328) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/N(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)c2nc3ccc(Br)cc3s2)cc1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

The InChIKey is XWVHGIZRXRLABW-RWPZCVJISA-N. The full InChI is InChI=1S/C26H19BrN4O4S/c1-35-20-9-2-16(3-10-20)15-28-31(26-29-21-11-6-18(27)14-22(21)36-26)25(34)17-4-7-19(8-5-17)30-23(32)12-13-24(30)33/h2-11,14-15H,12-13H2,1H3/b28-15+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 563.43 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44942328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).