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

C23H19Cl2N5OS2 — CID 19729880

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

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19729880) has the molecular formula C23H19Cl2N5OS2 and a molecular weight of 516.48 g/mol. Its IUPAC name is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19729880
• Molecular Formula: C23H19Cl2N5OS2
• Molecular Weight: 516.48 g/mol
• Exact Mass: 515.04
• IUPAC Name: N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1ccccc1C
• InChI: InChI=1S/C23H19Cl2N5OS2/c1-3-10-30-21(16-7-5-4-6-14(16)2)28-29-23(30)33-13-20(31)27-22-26-19(12-32-22)17-9-8-15(24)11-18(17)25/h3-9,11-12H,1,10,13H2,2H3,(H,26,27,31)
• InChIKey: CNUCYFHSDIZWJS-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	6.60
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-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19729880) is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1-c1ccccc1C.

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

The InChIKey is CNUCYFHSDIZWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5OS2/c1-3-10-30-21(16-7-5-4-6-14(16)2)28-29-23(30)33-13-20(31)27-22-26-19(12-32-22)17-9-8-15(24)11-18(17)25/h3-9,11-12H,1,10,13H2,2H3,(H,26,27,31).

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

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 516.48 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19729880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).