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

C46H51N5O4S2 — CID 160874976

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

methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 160874976) has the molecular formula C46H51N5O4S2 and a molecular weight of 802.08 g/mol. Its IUPAC name is methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate
• PubChem CID: 160874976
• Molecular Formula: C46H51N5O4S2
• Molecular Weight: 802.08 g/mol
• Exact Mass: 801.34
• IUPAC Name: methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate
• SMILES: CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)c(C(=O)OC)s2)cc1C.COC(=O)c1sc(Cc2cc(C)c(N)cc2C)nc1-c1ccc(C)cc1
• InChI: InChI=1S/C25H29N3O2S.C21H22N2O2S/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;1-12-5-7-15(8-6-12)19-20(21(24)25-4)26-18(23-19)11-16-9-14(3)17(22)10-13(16)2/h8-13,15H,7,14H2,1-6H3;5-10H,11,22H2,1-4H3/b26-15+
• InChIKey: SMGRQCVJTTVKRM-UUXIZDQESA-N
• XLogP: 10.42
• TPSA: 120.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.08
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate (CID 160874976) is methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(C)cc3)c(C(=O)OC)s2)cc1C.COC(=O)c1sc(Cc2cc(C)c(N)cc2C)nc1-c1ccc(C)cc1.

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

The InChIKey is SMGRQCVJTTVKRM-UUXIZDQESA-N. The full InChI is InChI=1S/C25H29N3O2S.C21H22N2O2S/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;1-12-5-7-15(8-6-12)19-20(21(24)25-4)26-18(23-19)11-16-9-14(3)17(22)10-13(16)2/h8-13,15H,7,14H2,1-6H3;5-10H,11,22H2,1-4H3/b26-15+;.

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

methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 802.08 g/mol, XLogP of 10.42, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-amino-2,5-dimethylphenyl)methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate;methyl 2-[[4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylphenyl]methyl]-4-(4-methylphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 160874976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).