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

C23H22N4S2 — CID 110531341

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

N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine (PubChem CID 110531341) has the molecular formula C23H22N4S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
• PubChem CID: 110531341
• Molecular Formula: C23H22N4S2
• Molecular Weight: 418.59 g/mol
• Exact Mass: 418.13
• IUPAC Name: N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine
• SMILES: CCN(Cc1ccccc1)c1ccc(/C=N\Nc2nc(-c3cccs3)cs2)cc1
• InChI: InChI=1S/C23H22N4S2/c1-2-27(16-19-7-4-3-5-8-19)20-12-10-18(11-13-20)15-24-26-23-25-21(17-29-23)22-9-6-14-28-22/h3-15,17H,2,16H2,1H3,(H,25,26)/b24-15-
• InChIKey: RZHSNTQDLPDMPP-IWIPYMOSSA-N
• XLogP: 6.34
• TPSA: 40.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.59
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-4-thiophen-2-yl-1,3-thiazol-2-amine?

The IUPAC name of N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine (CID 110531341) is N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine.

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

The canonical SMILES for N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine is CCN(Cc1ccccc1)c1ccc(/C=N\Nc2nc(-c3cccs3)cs2)cc1.

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

The InChIKey is RZHSNTQDLPDMPP-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H22N4S2/c1-2-27(16-19-7-4-3-5-8-19)20-12-10-18(11-13-20)15-24-26-23-25-21(17-29-23)22-9-6-14-28-22/h3-15,17H,2,16H2,1H3,(H,25,26)/b24-15-.

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

N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine has a molecular weight of 418.59 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 110531341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).