4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine

C27H27N3O2S — CID 110529730

About 4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine

4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 110529730) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
• PubChem CID: 110529730
• Molecular Formula: C27H27N3O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.18
• IUPAC Name: 4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
• SMILES: COc1cc(/C=N\Nc2nc(-c3ccc(C)cc3C)cs2)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C27H27N3O2S/c1-18-5-8-21(9-6-18)16-32-25-12-10-22(14-26(25)31-4)15-28-30-27-29-24(17-33-27)23-11-7-19(2)13-20(23)3/h5-15,17H,16H2,1-4H3,(H,29,30)/b28-15-
• InChIKey: YRFZYWRXGNGSHO-MBTHVWNTSA-N
• XLogP: 6.77
• TPSA: 55.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	6.77
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 4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?

The IUPAC name of 4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine (CID 110529730) is 4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine.

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

The canonical SMILES for 4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine is COc1cc(/C=N\Nc2nc(-c3ccc(C)cc3C)cs2)ccc1OCc1ccc(C)cc1.

What is the InChIKey of 4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine?

The InChIKey is YRFZYWRXGNGSHO-MBTHVWNTSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-18-5-8-21(9-6-18)16-32-25-12-10-22(14-26(25)31-4)15-28-30-27-29-24(17-33-27)23-11-7-19(2)13-20(23)3/h5-15,17H,16H2,1-4H3,(H,29,30)/b28-15-.

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

4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 457.60 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 110529730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).