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

C23H20FN5OS2 — CID 2099728

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

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2099728) has the molecular formula C23H20FN5OS2 and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 2099728
• Molecular Formula: C23H20FN5OS2
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.11
• IUPAC Name: N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nnc1-c1cccc(C)c1
• InChI: InChI=1S/C23H20FN5OS2/c1-3-11-29-21(17-6-4-5-15(2)12-17)27-28-23(29)32-14-20(30)26-22-25-19(13-31-22)16-7-9-18(24)10-8-16/h3-10,12-13H,1,11,14H2,2H3,(H,25,26,30)
• InChIKey: LXTVOZUXNIJFCL-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	5.43
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 N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2099728) is N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccc(F)cc3)cs2)nnc1-c1cccc(C)c1.

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

The InChIKey is LXTVOZUXNIJFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5OS2/c1-3-11-29-21(17-6-4-5-15(2)12-17)27-28-23(29)32-14-20(30)26-22-25-19(13-31-22)16-7-9-18(24)10-8-16/h3-10,12-13H,1,11,14H2,2H3,(H,25,26,30).

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

N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 465.58 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2099728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).