N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine

C26H33N3O2S — CID 110529905

About N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine

N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine (PubChem CID 110529905) has the molecular formula C26H33N3O2S and a molecular weight of 451.64 g/mol. Its IUPAC name is N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine
• PubChem CID: 110529905
• Molecular Formula: C26H33N3O2S
• Molecular Weight: 451.64 g/mol
• Exact Mass: 451.23
• IUPAC Name: N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine
• SMILES: CCCCCOc1ccc(/C=N\Nc2nc(-c3c(C)cc(C)cc3C)cs2)cc1OCC
• InChI: InChI=1S/C26H33N3O2S/c1-6-8-9-12-31-23-11-10-21(15-24(23)30-7-2)16-27-29-26-28-22(17-32-26)25-19(4)13-18(3)14-20(25)5/h10-11,13-17H,6-9,12H2,1-5H3,(H,28,29)/b27-16-
• InChIKey: QTUMYLMKSLKWSK-YUMHPJSZSA-N
• XLogP: 7.15
• TPSA: 55.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.64
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine?

The IUPAC name of N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine (CID 110529905) is N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine.

What is the SMILES notation for N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine?

The canonical SMILES for N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine is CCCCCOc1ccc(/C=N\Nc2nc(-c3c(C)cc(C)cc3C)cs2)cc1OCC.

What is the InChIKey of N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine?

The InChIKey is QTUMYLMKSLKWSK-YUMHPJSZSA-N. The full InChI is InChI=1S/C26H33N3O2S/c1-6-8-9-12-31-23-11-10-21(15-24(23)30-7-2)16-27-29-26-28-22(17-32-26)25-19(4)13-18(3)14-20(25)5/h10-11,13-17H,6-9,12H2,1-5H3,(H,28,29)/b27-16-.

What are the key properties of N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine?

N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine has a molecular weight of 451.64 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110529905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).