N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine

C24H28ClN3O2S — CID 110529725

About N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine

N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine (PubChem CID 110529725) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
• PubChem CID: 110529725
• Molecular Formula: C24H28ClN3O2S
• Molecular Weight: 458.03 g/mol
• Exact Mass: 457.16
• IUPAC Name: N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine
• SMILES: CCOc1cc(/C=N\Nc2nc(-c3ccc(C)cc3C)cs2)cc(Cl)c1OCC(C)C
• InChI: InChI=1S/C24H28ClN3O2S/c1-6-29-22-11-18(10-20(25)23(22)30-13-15(2)3)12-26-28-24-27-21(14-31-24)19-8-7-16(4)9-17(19)5/h7-12,14-15H,6,13H2,1-5H3,(H,27,28)/b26-12-
• InChIKey: HELLFLZZJUGJCU-ZRGSRPPYSA-N
• XLogP: 6.96
• TPSA: 55.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.03
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine (CID 110529725) is N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine.

What is the SMILES notation for N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine?

The canonical SMILES for N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine is CCOc1cc(/C=N\Nc2nc(-c3ccc(C)cc3C)cs2)cc(Cl)c1OCC(C)C.

What is the InChIKey of N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine?

The InChIKey is HELLFLZZJUGJCU-ZRGSRPPYSA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-6-29-22-11-18(10-20(25)23(22)30-13-15(2)3)12-26-28-24-27-21(14-31-24)19-8-7-16(4)9-17(19)5/h7-12,14-15H,6,13H2,1-5H3,(H,27,28)/b26-12-.

What are the key properties of N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine?

N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine has a molecular weight of 458.03 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-chloro-5-ethoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-4-(2,4-dimethylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110529725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).