4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine

C26H28N4O4S — CID 23911814

About 4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine

4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine (PubChem CID 23911814) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
• PubChem CID: 23911814
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: 4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine
• SMILES: CC(C)/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C26H28N4O4S/c1-17(2)28-26-29(27-14-21-12-24-25(34-16-33-24)13-22(21)30(31)32)23(15-35-26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-15,17-18H,3-7,16H2,1-2H3/b27-14?,28-26-
• InChIKey: IQKPFOGYJRWZPD-UKFFKAJFSA-N
• XLogP: 6.09
• TPSA: 91.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?

The IUPAC name of 4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine (CID 23911814) is 4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine.

What is the SMILES notation for 4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?

The canonical SMILES for 4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine is CC(C)/N=c1\scc(-c2ccc(C3CCCCC3)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.

What is the InChIKey of 4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?

The InChIKey is IQKPFOGYJRWZPD-UKFFKAJFSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-17(2)28-26-29(27-14-21-12-24-25(34-16-33-24)13-22(21)30(31)32)23(15-35-26)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-15,17-18H,3-7,16H2,1-2H3/b27-14?,28-26-.

What are the key properties of 4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine?

4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine has a molecular weight of 492.60 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyclohexylphenyl)-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-N-propan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23911814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).