4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine

C22H19BrN6O3S — CID 118721943

About 4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine

4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 118721943) has the molecular formula C22H19BrN6O3S and a molecular weight of 527.40 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
• PubChem CID: 118721943
• Molecular Formula: C22H19BrN6O3S
• Molecular Weight: 527.40 g/mol
• Exact Mass: 526.04
• IUPAC Name: 4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
• SMILES: Cc1ncc([N+](=O)[O-])n1CCOc1cccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)c1
• InChI: InChI=1S/C22H19BrN6O3S/c1-15-24-13-21(29(30)31)28(15)9-10-32-19-4-2-3-16(11-19)12-25-27-22-26-20(14-33-22)17-5-7-18(23)8-6-17/h2-8,11-14H,9-10H2,1H3,(H,26,27)/b25-12+
• InChIKey: LTSZWLXXTSHDQH-BRJLIKDPSA-N
• XLogP: 5.51
• TPSA: 107.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.40
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?

The IUPAC name of 4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine (CID 118721943) is 4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?

The canonical SMILES for 4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine is Cc1ncc([N+](=O)[O-])n1CCOc1cccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)c1.

What is the InChIKey of 4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?

The InChIKey is LTSZWLXXTSHDQH-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H19BrN6O3S/c1-15-24-13-21(29(30)31)28(15)9-10-32-19-4-2-3-16(11-19)12-25-27-22-26-20(14-33-22)17-5-7-18(23)8-6-17/h2-8,11-14H,9-10H2,1H3,(H,26,27)/b25-12+.

What are the key properties of 4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?

4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 527.40 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-N-[(E)-[3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 118721943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).