N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide

C25H23FN2O4S — CID 147971095

About N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide

N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide (PubChem CID 147971095) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide.

Molecular Properties

• Compound Name: N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide
• PubChem CID: 147971095
• Molecular Formula: C25H23FN2O4S
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.14
• IUPAC Name: N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide
• SMILES: COc1cc(/C=C2/C(C)=C(CNC(=O)Cc3cncs3)c3cc(F)ccc32)cc(OC)c1O
• InChI: InChI=1S/C25H23FN2O4S/c1-14-19(6-15-7-22(31-2)25(30)23(8-15)32-3)18-5-4-16(26)9-20(18)21(14)12-28-24(29)10-17-11-27-13-33-17/h4-9,11,13,30H,10,12H2,1-3H3,(H,28,29)/b19-6-
• InChIKey: IRIVXGSCERSPLL-SWNXQHNESA-N
• XLogP: 4.69
• TPSA: 80.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide?

The IUPAC name of N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide (CID 147971095) is N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide.

What is the SMILES notation for N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide?

The canonical SMILES for N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide is COc1cc(/C=C2/C(C)=C(CNC(=O)Cc3cncs3)c3cc(F)ccc32)cc(OC)c1O.

What is the InChIKey of N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide?

The InChIKey is IRIVXGSCERSPLL-SWNXQHNESA-N. The full InChI is InChI=1S/C25H23FN2O4S/c1-14-19(6-15-7-22(31-2)25(30)23(8-15)32-3)18-5-4-16(26)9-20(18)21(14)12-28-24(29)10-17-11-27-13-33-17/h4-9,11,13,30H,10,12H2,1-3H3,(H,28,29)/b19-6-.

What are the key properties of N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide?

N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide has a molecular weight of 466.53 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 147971095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).