(E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine

C27H27N3O2S — CID 6903102

About (E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine

(E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 6903102) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is (E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

• Compound Name: (E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine
• PubChem CID: 6903102
• Molecular Formula: C27H27N3O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.18
• IUPAC Name: (E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine
• SMILES: CCOc1ccccc1/C=N/n1c(-c2ccc(CC)cc2)cs/c1=N\c1cccc(OC)c1
• InChI: InChI=1S/C27H27N3O2S/c1-4-20-13-15-21(16-14-20)25-19-33-27(29-23-10-8-11-24(17-23)31-3)30(25)28-18-22-9-6-7-12-26(22)32-5-2/h6-19H,4-5H2,1-3H3/b28-18+,29-27-
• InChIKey: WEYOHIHFURXWHO-WCTNSQJWSA-N
• XLogP: 6.30
• TPSA: 48.11 Ų
• 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	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine?

The IUPAC name of (E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine (CID 6903102) is (E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine.

What is the SMILES notation for (E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine?

The canonical SMILES for (E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine is CCOc1ccccc1/C=N/n1c(-c2ccc(CC)cc2)cs/c1=N\c1cccc(OC)c1.

What is the InChIKey of (E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine?

The InChIKey is WEYOHIHFURXWHO-WCTNSQJWSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-4-20-13-15-21(16-14-20)25-19-33-27(29-23-10-8-11-24(17-23)31-3)30(25)28-18-22-9-6-7-12-26(22)32-5-2/h6-19H,4-5H2,1-3H3/b28-18+,29-27-.

What are the key properties of (E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine?

(E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 457.60 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(E)-(2-ethoxyphenyl)methylideneamino]-4-(4-ethylphenyl)-N-(3-methoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 6903102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).