3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine

C26H27N3O3S — CID 23937864

About 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine

3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23937864) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine
• PubChem CID: 23937864
• Molecular Formula: C26H27N3O3S
• Molecular Weight: 461.59 g/mol
• Exact Mass: 461.18
• IUPAC Name: 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine
• SMILES: COc1ccc(OC)c(-c2cs/c(=N\c3ccccc3OC)n2N=CC2CC3C=CC2C3)c1
• InChI: InChI=1S/C26H27N3O3S/c1-30-20-10-11-24(31-2)21(14-20)23-16-33-26(28-22-6-4-5-7-25(22)32-3)29(23)27-15-19-13-17-8-9-18(19)12-17/h4-11,14-19H,12-13H2,1-3H3/b27-15?,28-26-
• InChIKey: UYHBTXGKJPREEB-GRWOMATHSA-N
• XLogP: 5.52
• TPSA: 57.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.59
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine?

The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine (CID 23937864) is 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine is COc1ccc(OC)c(-c2cs/c(=N\c3ccccc3OC)n2N=CC2CC3C=CC2C3)c1.

What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine?

The InChIKey is UYHBTXGKJPREEB-GRWOMATHSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-30-20-10-11-24(31-2)21(14-20)23-16-33-26(28-22-6-4-5-7-25(22)32-3)29(23)27-15-19-13-17-8-9-18(19)12-17/h4-11,14-19H,12-13H2,1-3H3/b27-15?,28-26-.

What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine?

3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 461.59 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23937864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).