3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

C24H25FN2O5S — CID 87349596

About 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (PubChem CID 87349596) has the molecular formula C24H25FN2O5S and a molecular weight of 472.54 g/mol. Its IUPAC name is 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.

Molecular Properties

• Compound Name: 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
• PubChem CID: 87349596
• Molecular Formula: C24H25FN2O5S
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.15
• IUPAC Name: 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
• SMILES: COC[C@H](C)Oc1cc(/C=C/c2cc(OC)cc(OC)c2)cc(C(=O)Nc2ncc(F)s2)c1
• InChI: InChI=1S/C24H25FN2O5S/c1-15(14-29-2)32-21-10-16(5-6-17-8-19(30-3)12-20(9-17)31-4)7-18(11-21)23(28)27-24-26-13-22(25)33-24/h5-13,15H,14H2,1-4H3,(H,26,27,28)/b6-5+/t15-/m0/s1
• InChIKey: BNXGFSXYTXAJIP-NFAHFFEMSA-N
• XLogP: 5.14
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The IUPAC name of 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (CID 87349596) is 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.

What is the SMILES notation for 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The canonical SMILES for 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is COC[C@H](C)Oc1cc(/C=C/c2cc(OC)cc(OC)c2)cc(C(=O)Nc2ncc(F)s2)c1.

What is the InChIKey of 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

The InChIKey is BNXGFSXYTXAJIP-NFAHFFEMSA-N. The full InChI is InChI=1S/C24H25FN2O5S/c1-15(14-29-2)32-21-10-16(5-6-17-8-19(30-3)12-20(9-17)31-4)7-18(11-21)23(28)27-24-26-13-22(25)33-24/h5-13,15H,14H2,1-4H3,(H,26,27,28)/b6-5+/t15-/m0/s1.

What are the key properties of 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?

3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide has a molecular weight of 472.54 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is sourced from PubChem (CID 87349596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).