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

C20H16FN5O2S2 — CID 112842545

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

2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide (PubChem CID 112842545) has the molecular formula C20H16FN5O2S2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 112842545
• Molecular Formula: C20H16FN5O2S2
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.07
• IUPAC Name: 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccco3)cs2)nnc1-c1ccccc1F
• InChI: InChI=1S/C20H16FN5O2S2/c1-2-9-26-18(13-6-3-4-7-14(13)21)24-25-20(26)30-12-17(27)23-19-22-15(11-29-19)16-8-5-10-28-16/h2-8,10-11H,1,9,12H2,(H,22,23,27)
• InChIKey: RTFKWKQREGABSO-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide (CID 112842545) is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccco3)cs2)nnc1-c1ccccc1F.

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

The InChIKey is RTFKWKQREGABSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O2S2/c1-2-9-26-18(13-6-3-4-7-14(13)21)24-25-20(26)30-12-17(27)23-19-22-15(11-29-19)16-8-5-10-28-16/h2-8,10-11H,1,9,12H2,(H,22,23,27).

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

2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 441.51 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(furan-2-yl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 112842545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).