N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide

C27H17BrN4O4S — CID 44942160

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide (PubChem CID 44942160) has the molecular formula C27H17BrN4O4S and a molecular weight of 573.43 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide
• PubChem CID: 44942160
• Molecular Formula: C27H17BrN4O4S
• Molecular Weight: 573.43 g/mol
• Exact Mass: 572.02
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide
• SMILES: O=C(c1cccc(Oc2ccccc2)c1)N(/N=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C27H17BrN4O4S/c28-20-11-14-24-25(16-20)37-27(30-24)31(29-17-18-9-12-21(13-10-18)32(34)35)26(33)19-5-4-8-23(15-19)36-22-6-2-1-3-7-22/h1-17H/b29-17+
• InChIKey: AUZYCRYOHSBXEY-STBIYBPSSA-N
• XLogP: 7.44
• TPSA: 97.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.43
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide (CID 44942160) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide is O=C(c1cccc(Oc2ccccc2)c1)N(/N=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide?

The InChIKey is AUZYCRYOHSBXEY-STBIYBPSSA-N. The full InChI is InChI=1S/C27H17BrN4O4S/c28-20-11-14-24-25(16-20)37-27(30-24)31(29-17-18-9-12-21(13-10-18)32(34)35)26(33)19-5-4-8-23(15-19)36-22-6-2-1-3-7-22/h1-17H/b29-17+.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide has a molecular weight of 573.43 g/mol, XLogP of 7.44, 7 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)-N-[(E)-(4-nitrophenyl)methylideneamino]-3-phenoxybenzamide is sourced from PubChem (CID 44942160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).