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

C24H22ClN5O2S2 — CID 17266925

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

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17266925) has the molecular formula C24H22ClN5O2S2 and a molecular weight of 512.06 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17266925
• Molecular Formula: C24H22ClN5O2S2
• Molecular Weight: 512.06 g/mol
• Exact Mass: 511.09
• IUPAC Name: N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccccc1OCC
• InChI: InChI=1S/C24H22ClN5O2S2/c1-3-13-30-22(18-7-5-6-8-20(18)32-4-2)28-29-24(30)34-15-21(31)27-23-26-19(14-33-23)16-9-11-17(25)12-10-16/h3,5-12,14H,1,4,13,15H2,2H3,(H,26,27,31)
• InChIKey: FBGPRCTYKXQBIC-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.06
LogP ≤ 5	6.04
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 N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17266925) is N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1-c1ccccc1OCC.

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

The InChIKey is FBGPRCTYKXQBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2S2/c1-3-13-30-22(18-7-5-6-8-20(18)32-4-2)28-29-24(30)34-15-21(31)27-23-26-19(14-33-23)16-9-11-17(25)12-10-16/h3,5-12,14H,1,4,13,15H2,2H3,(H,26,27,31).

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

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 512.06 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[5-(2-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17266925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).