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

C23H14BrN5O5S2 — CID 44942440

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

N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44942440) has the molecular formula C23H14BrN5O5S2 and a molecular weight of 584.43 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• PubChem CID: 44942440
• Molecular Formula: C23H14BrN5O5S2
• Molecular Weight: 584.43 g/mol
• Exact Mass: 582.96
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• SMILES: O=C(c1cccc(N2C(=O)CCC2=O)c1)N(/N=C/c1ccc([N+](=O)[O-])s1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C23H14BrN5O5S2/c24-14-4-6-17-18(11-14)36-23(26-17)28(25-12-16-5-9-21(35-16)29(33)34)22(32)13-2-1-3-15(10-13)27-19(30)7-8-20(27)31/h1-6,9-12H,7-8H2/b25-12+
• InChIKey: PUDPDGALIKNEHH-BRJLIKDPSA-N
• XLogP: 5.36
• TPSA: 126.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.43
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-3-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44942440) is N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is O=C(c1cccc(N2C(=O)CCC2=O)c1)N(/N=C/c1ccc([N+](=O)[O-])s1)c1nc2ccc(Br)cc2s1.

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

The InChIKey is PUDPDGALIKNEHH-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H14BrN5O5S2/c24-14-4-6-17-18(11-14)36-23(26-17)28(25-12-16-5-9-21(35-16)29(33)34)22(32)13-2-1-3-15(10-13)27-19(30)7-8-20(27)31/h1-6,9-12H,7-8H2/b25-12+.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 584.43 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44942440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).