AELSUFABEXRATI-BCJTWVECSA-N

C₂₆H₂₅F₅N₆O₂S — CID 126642555

About AELSUFABEXRATI-BCJTWVECSA-N

AELSUFABEXRATI-BCJTWVECSA-N (PubChem CID 126642555) has the molecular formula C₂₆H₂₅F₅N₆O₂S and a molecular weight of 580.58 g/mol. Its IUPAC name is (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: AELSUFABEXRATI-BCJTWVECSA-N
• PubChem CID: 126642555
• Molecular Formula: C₂₆H₂₅F₅N₆O₂S
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.17
• IUPAC Name: (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]phenyl]urea
• SMILES: CC(C)c1ccccc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(CCCC(F)(F)C(F)(F)F)n2)cc1
• InChI: InChI=1S/C26H25F5N6O2S/c1-16(2)19-6-3-4-7-20(19)37-21(38)14-40-24(37)34-23(39)33-18-10-8-17(9-11-18)22-32-15-36(35-22)13-5-12-25(27,28)26(29,30)31/h3-4,6-11,15-16H,5,12-14H2,1-2H3,(H,33,39)/b34-24-
• InChIKey: AELSUFABEXRATI-BCJTWVECSA-N
• XLogP: 6.71
• TPSA: 92.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_C(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of AELSUFABEXRATI-BCJTWVECSA-N?

The IUPAC name of AELSUFABEXRATI-BCJTWVECSA-N (CID 126642555) is (1Z)-1-[4-oxo-3-(2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[4-[1-(4,4,5,5,5-pentafluoropentyl)-1,2,4-triazol-3-yl]phenyl]urea.

What is the SMILES notation for AELSUFABEXRATI-BCJTWVECSA-N?

The canonical SMILES for AELSUFABEXRATI-BCJTWVECSA-N is CC(C)c1ccccc1N1C(=O)CS/C1=N\C(=O)Nc1ccc(-c2ncn(CCCC(F)(F)C(F)(F)F)n2)cc1.

What is the InChIKey of AELSUFABEXRATI-BCJTWVECSA-N?

The InChIKey is AELSUFABEXRATI-BCJTWVECSA-N. The full InChI is InChI=1S/C26H25F5N6O2S/c1-16(2)19-6-3-4-7-20(19)37-21(38)14-40-24(37)34-23(39)33-18-10-8-17(9-11-18)22-32-15-36(35-22)13-5-12-25(27,28)26(29,30)31/h3-4,6-11,15-16H,5,12-14H2,1-2H3,(H,33,39)/b34-24-.

What are the key properties of AELSUFABEXRATI-BCJTWVECSA-N?

AELSUFABEXRATI-BCJTWVECSA-N has a molecular weight of 580.58 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for AELSUFABEXRATI-BCJTWVECSA-N is sourced from PubChem (CID 126642555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126642555 — identifiers, structure, computed properties (public domain)

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