N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide

C22H17BrN4O4S2 — CID 44942463

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide (PubChem CID 44942463) has the molecular formula C22H17BrN4O4S2 and a molecular weight of 545.44 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide
• PubChem CID: 44942463
• Molecular Formula: C22H17BrN4O4S2
• Molecular Weight: 545.44 g/mol
• Exact Mass: 543.99
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide
• SMILES: CC(C)Oc1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C22H17BrN4O4S2/c1-13(2)31-16-6-3-14(4-7-16)21(28)26(24-12-17-8-10-20(32-17)27(29)30)22-25-18-9-5-15(23)11-19(18)33-22/h3-13H,1-2H3/b24-12+
• InChIKey: QWUKQQURUGFUFO-WYMPLXKRSA-N
• XLogP: 6.50
• TPSA: 97.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide (CID 44942463) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(Br)cc3s2)cc1.

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

The InChIKey is QWUKQQURUGFUFO-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H17BrN4O4S2/c1-13(2)31-16-6-3-14(4-7-16)21(28)26(24-12-17-8-10-20(32-17)27(29)30)22-25-18-9-5-15(23)11-19(18)33-22/h3-13H,1-2H3/b24-12+.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide has a molecular weight of 545.44 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 44942463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).