(2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate

C27H19ClF3N3O2S — CID 59632799

About (2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate (PubChem CID 59632799) has the molecular formula C27H19ClF3N3O2S and a molecular weight of 541.98 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate.

Molecular Properties

• Compound Name: (2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
• PubChem CID: 59632799
• Molecular Formula: C27H19ClF3N3O2S
• Molecular Weight: 541.98 g/mol
• Exact Mass: 541.08
• IUPAC Name: (2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
• SMILES: N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1)C(F)(F)F
• InChI: InChI=1S/C27H19ClF3N3O2S/c28-21-8-4-5-9-22(21)34-23(14-24(32)27(29,30)31)17-10-12-19(13-11-17)26(35)36-15-20-16-37-25(33-20)18-6-2-1-3-7-18/h1-14,16H,15,32H2/b24-14-,34-23+
• InChIKey: IUTKFYKTUFNXSF-IZGRJGDASA-N
• XLogP: 7.35
• TPSA: 77.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.98
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate?

The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate (CID 59632799) is (2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate.

What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate?

The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate is N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)OCc2csc(-c3ccccc3)n2)cc1)C(F)(F)F.

What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate?

The InChIKey is IUTKFYKTUFNXSF-IZGRJGDASA-N. The full InChI is InChI=1S/C27H19ClF3N3O2S/c28-21-8-4-5-9-22(21)34-23(14-24(32)27(29,30)31)17-10-12-19(13-11-17)26(35)36-15-20-16-37-25(33-20)18-6-2-1-3-7-18/h1-14,16H,15,32H2/b24-14-,34-23+.

What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate?

(2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate has a molecular weight of 541.98 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-phenyl-1,3-thiazol-4-yl)methyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate is sourced from PubChem (CID 59632799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).