N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine

C26H26N4S — CID 110530926

About N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine

N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine (PubChem CID 110530926) has the molecular formula C26H26N4S and a molecular weight of 426.59 g/mol. Its IUPAC name is N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
• PubChem CID: 110530926
• Molecular Formula: C26H26N4S
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.19
• IUPAC Name: N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine
• SMILES: CCN(Cc1ccccc1)c1ccc(/C=N\Nc2nc(-c3ccccc3)c(C)s2)cc1
• InChI: InChI=1S/C26H26N4S/c1-3-30(19-22-10-6-4-7-11-22)24-16-14-21(15-17-24)18-27-29-26-28-25(20(2)31-26)23-12-8-5-9-13-23/h4-18H,3,19H2,1-2H3,(H,28,29)/b27-18-
• InChIKey: CTOKLICSHHJLNO-IMRQLAEWSA-N
• XLogP: 6.59
• TPSA: 40.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_anil_di_alk(35)', 'substructure': 'N/A'}, {'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 N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine?

The IUPAC name of N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine (CID 110530926) is N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine is CCN(Cc1ccccc1)c1ccc(/C=N\Nc2nc(-c3ccccc3)c(C)s2)cc1.

What is the InChIKey of N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine?

The InChIKey is CTOKLICSHHJLNO-IMRQLAEWSA-N. The full InChI is InChI=1S/C26H26N4S/c1-3-30(19-22-10-6-4-7-11-22)24-16-14-21(15-17-24)18-27-29-26-28-25(20(2)31-26)23-12-8-5-9-13-23/h4-18H,3,19H2,1-2H3,(H,28,29)/b27-18-.

What are the key properties of N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine?

N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 426.59 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-5-methyl-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 110530926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).