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

C25H31N3O2S — CID 23770307

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

4-(2,4-dimethoxyphenyl)-3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine (PubChem CID 23770307) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 4-(2,4-dimethoxyphenyl)-3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
• PubChem CID: 23770307
• Molecular Formula: C25H31N3O2S
• Molecular Weight: 437.61 g/mol
• Exact Mass: 437.21
• IUPAC Name: 4-(2,4-dimethoxyphenyl)-3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine
• SMILES: C=C(C)C/N=c1\scc(-c2ccc(OC)cc2OC)n1N=CC1=CCC2CC1C2(C)C
• InChI: InChI=1S/C25H31N3O2S/c1-16(2)13-26-24-28(27-14-17-7-8-18-11-21(17)25(18,3)4)22(15-31-24)20-10-9-19(29-5)12-23(20)30-6/h7,9-10,12,14-15,18,21H,1,8,11,13H2,2-6H3/b26-24-,27-14?
• InChIKey: QWJYTBLNUXBZML-DKWVWRBDSA-N
• XLogP: 5.54
• TPSA: 48.11 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(2,4-dimethoxyphenyl)-3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine (CID 23770307) is 4-(2,4-dimethoxyphenyl)-3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine.

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

The canonical SMILES for 4-(2,4-dimethoxyphenyl)-3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine is C=C(C)C/N=c1\scc(-c2ccc(OC)cc2OC)n1N=CC1=CCC2CC1C2(C)C.

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

The InChIKey is QWJYTBLNUXBZML-DKWVWRBDSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-16(2)13-26-24-28(27-14-17-7-8-18-11-21(17)25(18,3)4)22(15-31-24)20-10-9-19(29-5)12-23(20)30-6/h7,9-10,12,14-15,18,21H,1,8,11,13H2,2-6H3/b26-24-,27-14?.

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

4-(2,4-dimethoxyphenyl)-3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine has a molecular weight of 437.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dimethoxyphenyl)-3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylideneamino]-N-(2-methylprop-2-enyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23770307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).