4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

C22H19ClF3N5OS — CID 59632881

About 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 59632881) has the molecular formula C22H19ClF3N5OS and a molecular weight of 493.94 g/mol. Its IUPAC name is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
• PubChem CID: 59632881
• Molecular Formula: C22H19ClF3N5OS
• Molecular Weight: 493.94 g/mol
• Exact Mass: 493.10
• IUPAC Name: 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
• SMILES: CC(C)c1nnc(NC(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)s1
• InChI: InChI=1S/C22H19ClF3N5OS/c1-12(2)20-30-31-21(33-20)29-19(32)14-9-7-13(8-10-14)17(11-18(27)22(24,25)26)28-16-6-4-3-5-15(16)23/h3-12H,27H2,1-2H3,(H,29,31,32)/b18-11-,28-17+
• InChIKey: FQNJHGQPFBSXBR-QETOWGMZSA-N
• XLogP: 6.09
• TPSA: 93.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.94
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
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 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?

The IUPAC name of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 59632881) is 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

What is the SMILES notation for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?

The canonical SMILES for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is CC(C)c1nnc(NC(=O)c2ccc(C(/C=C(\N)C(F)(F)F)=N/c3ccccc3Cl)cc2)s1.

What is the InChIKey of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?

The InChIKey is FQNJHGQPFBSXBR-QETOWGMZSA-N. The full InChI is InChI=1S/C22H19ClF3N5OS/c1-12(2)20-30-31-21(33-20)29-19(32)14-9-7-13(8-10-14)17(11-18(27)22(24,25)26)28-16-6-4-3-5-15(16)23/h3-12H,27H2,1-2H3,(H,29,31,32)/b18-11-,28-17+.

What are the key properties of 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?

4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 493.94 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 59632881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).