2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide

C23H19ClFN5OS2 — CID 1187759

About 2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide

2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 1187759) has the molecular formula C23H19ClFN5OS2 and a molecular weight of 500.02 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 1187759
• Molecular Formula: C23H19ClFN5OS2
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.07
• IUPAC Name: 2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1ccccc1Cl
• InChI: InChI=1S/C23H19ClFN5OS2/c1-2-11-30-21(18-5-3-4-6-19(18)24)28-29-23(30)32-14-20(31)27-22-26-13-17(33-22)12-15-7-9-16(25)10-8-15/h2-10,13H,1,11-12,14H2,(H,26,27,31)
• InChIKey: ORYIEDWHYWDUMJ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 1187759) is 2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is C=CCn1c(SCC(=O)Nc2ncc(Cc3ccc(F)cc3)s2)nnc1-c1ccccc1Cl.

What is the InChIKey of 2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is ORYIEDWHYWDUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5OS2/c1-2-11-30-21(18-5-3-4-6-19(18)24)28-29-23(30)32-14-20(31)27-22-26-13-17(33-22)12-15-7-9-16(25)10-8-15/h2-10,13H,1,11-12,14H2,(H,26,27,31).

What are the key properties of 2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide?

2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 500.02 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 1187759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).