3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine

C25H30N4O2S — CID 23733070

About 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine

3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine (PubChem CID 23733070) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
• PubChem CID: 23733070
• Molecular Formula: C25H30N4O2S
• Molecular Weight: 450.61 g/mol
• Exact Mass: 450.21
• IUPAC Name: 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine
• SMILES: CC(CCC(C)C)=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C(C)C)cc1
• InChI: InChI=1S/C25H30N4O2S/c1-17(2)6-7-19(5)27-28-24(21-10-14-23(15-11-21)29(30)31)16-32-25(28)26-22-12-8-20(9-13-22)18(3)4/h8-18H,6-7H2,1-5H3/b26-25-,27-19?
• InChIKey: WWJVSTKSAWHGSL-WYGTVELDSA-N
• XLogP: 7.14
• TPSA: 72.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.61
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine (CID 23733070) is 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine is CC(CCC(C)C)=Nn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(C(C)C)cc1.

What is the InChIKey of 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?

The InChIKey is WWJVSTKSAWHGSL-WYGTVELDSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-17(2)6-7-19(5)27-28-24(21-10-14-23(15-11-21)29(30)31)16-32-25(28)26-22-12-8-20(9-13-22)18(3)4/h8-18H,6-7H2,1-5H3/b26-25-,27-19?.

What are the key properties of 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine?

3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine has a molecular weight of 450.61 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methylhexan-2-ylideneamino)-4-(4-nitrophenyl)-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23733070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).