3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

C25H23N5O4S — CID 23912543

About 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine

3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23912543) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• PubChem CID: 23912543
• Molecular Formula: C25H23N5O4S
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.15
• IUPAC Name: 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine
• SMILES: CC1(C)C2CC=C(C=Nn3c(-c4ccc([N+](=O)[O-])cc4)cs/c3=N\c3ccccc3[N+](=O)[O-])C1C2
• InChI: InChI=1S/C25H23N5O4S/c1-25(2)18-10-7-17(20(25)13-18)14-26-28-23(16-8-11-19(12-9-16)29(31)32)15-35-24(28)27-21-5-3-4-6-22(21)30(33)34/h3-9,11-12,14-15,18,20H,10,13H2,1-2H3/b26-14?,27-24-
• InChIKey: DSRJTIKGVIQCMC-UBBZGUQLSA-N
• XLogP: 6.09
• TPSA: 115.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
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 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine (CID 23912543) is 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is CC1(C)C2CC=C(C=Nn3c(-c4ccc([N+](=O)[O-])cc4)cs/c3=N\c3ccccc3[N+](=O)[O-])C1C2.

What is the InChIKey of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

The InChIKey is DSRJTIKGVIQCMC-UBBZGUQLSA-N. The full InChI is InChI=1S/C25H23N5O4S/c1-25(2)18-10-7-17(20(25)13-18)14-26-28-23(16-8-11-19(12-9-16)29(31)32)15-35-24(28)27-21-5-3-4-6-22(21)30(33)34/h3-9,11-12,14-15,18,20H,10,13H2,1-2H3/b26-14?,27-24-.

What are the key properties of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine?

3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 489.56 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 3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-nitrophenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23912543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).