[2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate

C26H14ClF4N5O4S — CID 140521662

About [2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate

[2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate (PubChem CID 140521662) has the molecular formula C26H14ClF4N5O4S and a molecular weight of 603.94 g/mol. Its IUPAC name is [2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate
• PubChem CID: 140521662
• Molecular Formula: C26H14ClF4N5O4S
• Molecular Weight: 603.94 g/mol
• Exact Mass: 603.04
• IUPAC Name: [2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate
• SMILES: O=C1c2cccc(OC(=O)C(F)(F)F)c2C(O)(c2ccc3nc(Nc4nccs4)[nH]c3c2)N1c1cccc(Cl)c1F
• InChI: InChI=1S/C26H14ClF4N5O4S/c27-14-4-2-5-17(20(14)28)36-21(37)13-3-1-6-18(40-22(38)26(29,30)31)19(13)25(36,39)12-7-8-15-16(11-12)34-23(33-15)35-24-32-9-10-41-24/h1-11,39H,(H2,32,33,34,35)
• InChIKey: WQFDDESJTORSRE-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.94
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate (CID 140521662) is [2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate is O=C1c2cccc(OC(=O)C(F)(F)F)c2C(O)(c2ccc3nc(Nc4nccs4)[nH]c3c2)N1c1cccc(Cl)c1F.

What is the InChIKey of [2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate?

The InChIKey is WQFDDESJTORSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF4N5O4S/c27-14-4-2-5-17(20(14)28)36-21(37)13-3-1-6-18(40-22(38)26(29,30)31)19(13)25(36,39)12-7-8-15-16(11-12)34-23(33-15)35-24-32-9-10-41-24/h1-11,39H,(H2,32,33,34,35).

What are the key properties of [2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate?

[2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate has a molecular weight of 603.94 g/mol, XLogP of 5.88, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chloro-2-fluorophenyl)-3-hydroxy-1-oxo-3-[2-(1,3-thiazol-2-ylamino)-3H-benzimidazol-5-yl]isoindol-4-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140521662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).