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

C24H17N5O6S2 — CID 44946071

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

4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44946071) has the molecular formula C24H17N5O6S2 and a molecular weight of 535.56 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• PubChem CID: 44946071
• Molecular Formula: C24H17N5O6S2
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.06
• IUPAC Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])s3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
• InChI: InChI=1S/C24H17N5O6S2/c1-35-16-6-8-18-19(12-16)37-24(26-18)28(25-13-17-7-11-22(36-17)29(33)34)23(32)14-2-4-15(5-3-14)27-20(30)9-10-21(27)31/h2-8,11-13H,9-10H2,1H3/b25-13+
• InChIKey: CCXRTQVOJRDJKC-DHRITJCHSA-N
• XLogP: 4.61
• TPSA: 135.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44946071) is 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

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

The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])s3)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1.

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

The InChIKey is CCXRTQVOJRDJKC-DHRITJCHSA-N. The full InChI is InChI=1S/C24H17N5O6S2/c1-35-16-6-8-18-19(12-16)37-24(26-18)28(25-13-17-7-11-22(36-17)29(33)34)23(32)14-2-4-15(5-3-14)27-20(30)9-10-21(27)31/h2-8,11-13H,9-10H2,1H3/b25-13+.

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

4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 535.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44946071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).