N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide

C25H21FN4O3S — CID 135956718

About N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide

N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide (PubChem CID 135956718) has the molecular formula C25H21FN4O3S and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide
• PubChem CID: 135956718
• Molecular Formula: C25H21FN4O3S
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.13
• IUPAC Name: N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide
• SMILES: CCOc1cc(/C=N\Nc2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)ccc1O
• InChI: InChI=1S/C25H21FN4O3S/c1-2-33-21-14-16(8-13-20(21)31)15-27-30-25-28-22(17-9-11-19(26)12-10-17)24(34-25)29-23(32)18-6-4-3-5-7-18/h3-15,31H,2H2,1H3,(H,28,30)(H,29,32)/b27-15-
• InChIKey: NSDJWBJVYJKRNA-DICXZTSXSA-N
• XLogP: 5.75
• TPSA: 95.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide?

The IUPAC name of N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide (CID 135956718) is N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide.

What is the SMILES notation for N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide?

The canonical SMILES for N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide is CCOc1cc(/C=N\Nc2nc(-c3ccc(F)cc3)c(NC(=O)c3ccccc3)s2)ccc1O.

What is the InChIKey of N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide?

The InChIKey is NSDJWBJVYJKRNA-DICXZTSXSA-N. The full InChI is InChI=1S/C25H21FN4O3S/c1-2-33-21-14-16(8-13-20(21)31)15-27-30-25-28-22(17-9-11-19(26)12-10-17)24(34-25)29-23(32)18-6-4-3-5-7-18/h3-15,31H,2H2,1H3,(H,28,30)(H,29,32)/b27-15-.

What are the key properties of N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide?

N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide has a molecular weight of 476.53 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]benzamide is sourced from PubChem (CID 135956718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).