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

C24H28Cl3N3O2S — CID 71493917

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

methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate;dihydrochloride (PubChem CID 71493917) has the molecular formula C24H28Cl3N3O2S and a molecular weight of 528.93 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;dihydrochloride.

Molecular Properties

• Compound Name: methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate;dihydrochloride
• PubChem CID: 71493917
• Molecular Formula: C24H28Cl3N3O2S
• Molecular Weight: 528.93 g/mol
• Exact Mass: 527.10
• IUPAC Name: methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate;dihydrochloride
• SMILES: CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(Cl)cc3)c(C(=O)OC)s2)cc1C.Cl.Cl
• InChI: InChI=1S/C24H26ClN3O2S.2ClH/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;2*1H/b26-14+
• InChIKey: ROJYDEGVSNPQME-AHSVGKDMSA-N
• XLogP: 6.91
• TPSA: 54.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.93
LogP ≤ 5	6.91
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;dihydrochloride?

The IUPAC name of methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate;dihydrochloride (CID 71493917) is methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate;dihydrochloride.

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;dihydrochloride?

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

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

The InChIKey is ROJYDEGVSNPQME-AHSVGKDMSA-N. The full InChI is InChI=1S/C24H26ClN3O2S.2ClH/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;2*1H/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;dihydrochloride?

methyl 4-(4-chlorophenyl)-2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-1,3-thiazole-5-carboxylate;dihydrochloride has a molecular weight of 528.93 g/mol, XLogP of 6.91, 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;dihydrochloride is sourced from PubChem (CID 71493917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).