methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate

C24H26ClN3O2S — CID 71250709

About methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate

methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate (PubChem CID 71250709) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate
• PubChem CID: 71250709
• Molecular Formula: C24H26ClN3O2S
• Molecular Weight: 456.01 g/mol
• Exact Mass: 455.14
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate
• SMILES: CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(Cl)cc3)c(C(=O)OC)s2)cc1C
• InChI: InChI=1S/C24H26ClN3O2S/c1-6-28(4)14-26-20-12-15(2)18(11-16(20)3)13-21-27-22(23(31-21)24(29)30-5)17-7-9-19(25)10-8-17/h7-12,14H,6,13H2,1-5H3/b26-14+
• InChIKey: RNFMJRPOZWWOEK-VULFUBBASA-N
• XLogP: 6.07
• TPSA: 54.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.01
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate (CID 71250709) is methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(Cl)cc3)c(C(=O)OC)s2)cc1C.

What is the InChIKey of methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate?

The InChIKey is RNFMJRPOZWWOEK-VULFUBBASA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-6-28(4)14-26-20-12-15(2)18(11-16(20)3)13-21-27-22(23(31-21)24(29)30-5)17-7-9-19(25)10-8-17/h7-12,14H,6,13H2,1-5H3/b26-14+.

What are the key properties of methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate?

methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate has a molecular weight of 456.01 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71250709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).