5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole

C102H66N18O12S6 — CID 139191661

About 5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole

5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole (PubChem CID 139191661) has the molecular formula C102H66N18O12S6 and a molecular weight of 1928.17 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole.

Molecular Properties

• Compound Name: 5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole
• PubChem CID: 139191661
• Molecular Formula: C102H66N18O12S6
• Molecular Weight: 1928.17 g/mol
• Exact Mass: 1926.34
• IUPAC Name: 5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole
• SMILES: O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1.O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1.O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1.O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1.O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1.O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1
• InChI: InChI=1S/6C17H11N3O2S/c6*21-20(22)14-8-6-13(7-9-14)16-15(12-4-2-1-3-5-12)18-17-19(16)10-11-23-17/h6*1-11H
• InChIKey: QMQLLIUJSNIJKD-UHFFFAOYSA-N
• XLogP: 27.83
• TPSA: 362.64 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1928.17
LogP ≤ 5	27.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'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 5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole?

The IUPAC name of 5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole (CID 139191661) is 5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole.

What is the SMILES notation for 5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole?

The canonical SMILES for 5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole is O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1.O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1.O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1.O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1.O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1.O=[N+]([O-])c1ccc(-c2c(-c3ccccc3)nc3sccn23)cc1.

What is the InChIKey of 5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole?

The InChIKey is QMQLLIUJSNIJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/6C17H11N3O2S/c6*21-20(22)14-8-6-13(7-9-14)16-15(12-4-2-1-3-5-12)18-17-19(16)10-11-23-17/h6*1-11H.

What are the key properties of 5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole?

5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole has a molecular weight of 1928.17 g/mol, XLogP of 27.83, 18 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-nitrophenyl)-6-phenylimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 139191661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).