1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone

C23H25N3O3S — CID 110338975

About 1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone

1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 110338975) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
• PubChem CID: 110338975
• Molecular Formula: C23H25N3O3S
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.16
• IUPAC Name: 1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone
• SMILES: CCOc1cc(/C=N\Nc2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1C
• InChI: InChI=1S/C23H25N3O3S/c1-5-28-21-12-18(13-24-26-23-25-16(3)22(30-23)17(4)27)10-11-20(21)29-14-19-9-7-6-8-15(19)2/h6-13H,5,14H2,1-4H3,(H,25,26)/b24-13-
• InChIKey: AYWRVEZLGIWSME-CFRMEGHHSA-N
• XLogP: 5.39
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?

The IUPAC name of 1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone (CID 110338975) is 1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone.

What is the SMILES notation for 1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?

The canonical SMILES for 1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone is CCOc1cc(/C=N\Nc2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1C.

What is the InChIKey of 1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?

The InChIKey is AYWRVEZLGIWSME-CFRMEGHHSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-5-28-21-12-18(13-24-26-23-25-16(3)22(30-23)17(4)27)10-11-20(21)29-14-19-9-7-6-8-15(19)2/h6-13H,5,14H2,1-4H3,(H,25,26)/b24-13-.

What are the key properties of 1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone?

1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 423.54 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2Z)-2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 110338975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).