(Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine

C25H22BrN3O3S — CID 6056191

About (Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine

(Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 6056191) has the molecular formula C25H22BrN3O3S and a molecular weight of 524.44 g/mol. Its IUPAC name is (Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: (Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine
• PubChem CID: 6056191
• Molecular Formula: C25H22BrN3O3S
• Molecular Weight: 524.44 g/mol
• Exact Mass: 523.06
• IUPAC Name: (Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine
• SMILES: COc1cccc(/N=c2\scc(-c3cccc(Br)c3)n2/N=C\c2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C25H22BrN3O3S/c1-30-21-9-5-8-20(14-21)28-25-29(22(16-33-25)18-6-4-7-19(26)13-18)27-15-17-10-11-23(31-2)24(12-17)32-3/h4-16H,1-3H3/b27-15-,28-25-
• InChIKey: FWZFNBNOPQVRGX-FNFFPPDTSA-N
• XLogP: 6.12
• TPSA: 57.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.44
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine?

The IUPAC name of (Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine (CID 6056191) is (Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for (Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for (Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine is COc1cccc(/N=c2\scc(-c3cccc(Br)c3)n2/N=C\c2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine?

The InChIKey is FWZFNBNOPQVRGX-FNFFPPDTSA-N. The full InChI is InChI=1S/C25H22BrN3O3S/c1-30-21-9-5-8-20(14-21)28-25-29(22(16-33-25)18-6-4-7-19(26)13-18)27-15-17-10-11-23(31-2)24(12-17)32-3/h4-16H,1-3H3/b27-15-,28-25-.

What are the key properties of (Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine?

(Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 524.44 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-(3-bromophenyl)-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 6056191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).