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

C25H16BrFN4O3S — CID 44942818

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

N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 44942818) has the molecular formula C25H16BrFN4O3S and a molecular weight of 551.40 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 44942818
• Molecular Formula: C25H16BrFN4O3S
• Molecular Weight: 551.40 g/mol
• Exact Mass: 550.01
• IUPAC Name: N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
• SMILES: O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(/N=C/c1ccc(Br)cc1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C25H16BrFN4O3S/c26-17-5-1-15(2-6-17)14-28-31(25-29-20-10-7-18(27)13-21(20)35-25)24(34)16-3-8-19(9-4-16)30-22(32)11-12-23(30)33/h1-10,13-14H,11-12H2/b28-14+
• InChIKey: QFGZZQKSWNCEQY-CCVNUDIWSA-N
• XLogP: 5.53
• TPSA: 82.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.40
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[(E)-(4-bromophenyl)methylideneamino]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 44942818) is N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

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

The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(/N=C/c1ccc(Br)cc1)c1nc2ccc(F)cc2s1.

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

The InChIKey is QFGZZQKSWNCEQY-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H16BrFN4O3S/c26-17-5-1-15(2-6-17)14-28-31(25-29-20-10-7-18(27)13-21(20)35-25)24(34)16-3-8-19(9-4-16)30-22(32)11-12-23(30)33/h1-10,13-14H,11-12H2/b28-14+.

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

N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 551.40 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(4-bromophenyl)methylideneamino]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 44942818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).