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

C25H31Cl2N3O2S — CID 90185012

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

methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;dihydrochloride (PubChem CID 90185012) has the molecular formula C25H31Cl2N3O2S and a molecular weight of 508.52 g/mol. Its IUPAC name is methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;dihydrochloride
• PubChem CID: 90185012
• Molecular Formula: C25H31Cl2N3O2S
• Molecular Weight: 508.52 g/mol
• Exact Mass: 507.15
• IUPAC Name: methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;dihydrochloride
• SMILES: CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)c(C(=O)OC)s2)cc1C.Cl.Cl
• InChI: InChI=1S/C25H29N3O2S.2ClH/c1-7-28(5)15-26-21-13-17(3)20(12-18(21)4)14-22-27-23(24(31-22)25(29)30-6)19-10-8-16(2)9-11-19;;/h8-13,15H,7,14H2,1-6H3;2*1H/b26-15+
• InChIKey: GKKMNTLWGSZRCU-JTRDKPPGSA-N
• XLogP: 6.57
• 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	508.52
LogP ≤ 5	6.57
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 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;dihydrochloride?

The IUPAC name of methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;dihydrochloride (CID 90185012) is methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;dihydrochloride.

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

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

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

The InChIKey is GKKMNTLWGSZRCU-JTRDKPPGSA-N. The full InChI is InChI=1S/C25H29N3O2S.2ClH/c1-7-28(5)15-26-21-13-17(3)20(12-18(21)4)14-22-27-23(24(31-22)25(29)30-6)19-10-8-16(2)9-11-19;;/h8-13,15H,7,14H2,1-6H3;2*1H/b26-15+;;.

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

methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;dihydrochloride has a molecular weight of 508.52 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;dihydrochloride is sourced from PubChem (CID 90185012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).