4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine

C26H25N3O2S — CID 23905664

About 4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine

4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine (PubChem CID 23905664) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 23905664
• Molecular Formula: C26H25N3O2S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.17
• IUPAC Name: 4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
• SMILES: CC(C)c1ccc(/N=c2\scc(-c3cccc([N+](=O)[O-])c3)n2C(C)c2ccccc2)cc1
• InChI: InChI=1S/C26H25N3O2S/c1-18(2)20-12-14-23(15-13-20)27-26-28(19(3)21-8-5-4-6-9-21)25(17-32-26)22-10-7-11-24(16-22)29(30)31/h4-19H,1-3H3/b27-26-
• InChIKey: DMBOXJTYBAIDTQ-RQZHXJHFSA-N
• XLogP: 7.09
• TPSA: 60.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', '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-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of 4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine (CID 23905664) is 4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine is CC(C)c1ccc(/N=c2\scc(-c3cccc([N+](=O)[O-])c3)n2C(C)c2ccccc2)cc1.

What is the InChIKey of 4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?

The InChIKey is DMBOXJTYBAIDTQ-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-18(2)20-12-14-23(15-13-20)27-26-28(19(3)21-8-5-4-6-9-21)25(17-32-26)22-10-7-11-24(16-22)29(30)31/h4-19H,1-3H3/b27-26-.

What are the key properties of 4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?

4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine has a molecular weight of 443.57 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-nitrophenyl)-3-(1-phenylethyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23905664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).