3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide

C22H21FN2O3S — CID 87349177

About 3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide

3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 87349177) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 87349177
• Molecular Formula: C22H21FN2O3S
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.13
• IUPAC Name: 3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
• SMILES: COC[C@H](C)Oc1cc(/C=C/c2ccc(F)cc2)cc(C(=O)Nc2nccs2)c1
• InChI: InChI=1S/C22H21FN2O3S/c1-15(14-27-2)28-20-12-17(4-3-16-5-7-19(23)8-6-16)11-18(13-20)21(26)25-22-24-9-10-29-22/h3-13,15H,14H2,1-2H3,(H,24,25,26)/b4-3+/t15-/m0/s1
• InChIKey: LIGXWZAFXKMKPS-BWPKMQGJSA-N
• XLogP: 5.12
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide?

The IUPAC name of 3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide (CID 87349177) is 3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide is COC[C@H](C)Oc1cc(/C=C/c2ccc(F)cc2)cc(C(=O)Nc2nccs2)c1.

What is the InChIKey of 3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is LIGXWZAFXKMKPS-BWPKMQGJSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-15(14-27-2)28-20-12-17(4-3-16-5-7-19(23)8-6-16)11-18(13-20)21(26)25-22-24-9-10-29-22/h3-13,15H,14H2,1-2H3,(H,24,25,26)/b4-3+/t15-/m0/s1.

What are the key properties of 3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide?

3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 412.49 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 87349177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).