3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid

C28H20ClF3N2O4S — CID 67483398

About 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid

3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid (PubChem CID 67483398) has the molecular formula C28H20ClF3N2O4S and a molecular weight of 572.99 g/mol. Its IUPAC name is 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid
• PubChem CID: 67483398
• Molecular Formula: C28H20ClF3N2O4S
• Molecular Weight: 572.99 g/mol
• Exact Mass: 572.08
• IUPAC Name: 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(C=C(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
• InChI: InChI=1S/C28H20ClF3N2O4S/c29-21-9-5-18(6-10-21)23(15-17-1-3-20(4-2-17)26(37)33-14-13-25(35)36)27-34-24(16-39-27)19-7-11-22(12-8-19)38-28(30,31)32/h1-12,15-16H,13-14H2,(H,33,37)(H,35,36)
• InChIKey: QQAJIWMYORUOEL-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.99
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
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-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid (CID 67483398) is 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C=C(c2ccc(Cl)cc2)c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1.

What is the InChIKey of 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid?

The InChIKey is QQAJIWMYORUOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF3N2O4S/c29-21-9-5-18(6-10-21)23(15-17-1-3-20(4-2-17)26(37)33-14-13-25(35)36)27-34-24(16-39-27)19-7-11-22(12-8-19)38-28(30,31)32/h1-12,15-16H,13-14H2,(H,33,37)(H,35,36).

What are the key properties of 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid?

3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid has a molecular weight of 572.99 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(4-chlorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]ethenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67483398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).