4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide

C₂₆H₂₃N₃O₃S₂ — CID 153213966

About 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide

4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide (PubChem CID 153213966) has the molecular formula C₂₆H₂₃N₃O₃S₂ and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide
• PubChem CID: 153213966
• Molecular Formula: C₂₆H₂₃N₃O₃S₂
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.12
• IUPAC Name: 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide
• SMILES: C[C@@H](CC(=O)c1nc(-c2ncc(-c3ccccc3)s2)sc1C1CC1)c1ccc(C(=O)NO)cc1
• InChI: InChI=1S/C26H23N3O3S2/c1-15(16-7-11-19(12-8-16)24(31)29-32)13-20(30)22-23(18-9-10-18)34-26(28-22)25-27-14-21(33-25)17-5-3-2-4-6-17/h2-8,11-12,14-15,18,32H,9-10,13H2,1H3,(H,29,31)/t15-/m0/s1
• InChIKey: WMIKWTUGPUIQSE-HNNXBMFYSA-N
• XLogP: 6.31
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?

The IUPAC name of 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide (CID 153213966) is 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide.

What is the SMILES notation for 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?

The canonical SMILES for 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide is C[C@@H](CC(=O)c1nc(-c2ncc(-c3ccccc3)s2)sc1C1CC1)c1ccc(C(=O)NO)cc1.

What is the InChIKey of 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?

The InChIKey is WMIKWTUGPUIQSE-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H23N3O3S2/c1-15(16-7-11-19(12-8-16)24(31)29-32)13-20(30)22-23(18-9-10-18)34-26(28-22)25-27-14-21(33-25)17-5-3-2-4-6-17/h2-8,11-12,14-15,18,32H,9-10,13H2,1H3,(H,29,31)/t15-/m0/s1.

What are the key properties of 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide?

4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide has a molecular weight of 489.62 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-4-[5-cyclopropyl-2-(5-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-4-oxobutan-2-yl]-N-hydroxybenzamide is sourced from PubChem (CID 153213966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153213966 — identifiers, structure, computed properties (public domain)

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