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

C25H24ClN5OS2 — CID 1187782

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

2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 1187782) has the molecular formula C25H24ClN5OS2 and a molecular weight of 510.09 g/mol. Its IUPAC name is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 1187782
• Molecular Formula: C25H24ClN5OS2
• Molecular Weight: 510.09 g/mol
• Exact Mass: 509.11
• IUPAC Name: 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
• SMILES: C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ncc(Cc2ccc(C)c(Cl)c2)s1
• InChI: InChI=1S/C25H24ClN5OS2/c1-3-11-31-22(14-18-7-5-4-6-8-18)29-30-25(31)33-16-23(32)28-24-27-15-20(34-24)12-19-10-9-17(2)21(26)13-19/h3-10,13,15H,1,11-12,14,16H2,2H3,(H,27,28,32)
• InChIKey: MJMDGIOGLMUGDN-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.09
LogP ≤ 5	5.79
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-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide (CID 1187782) is 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ncc(Cc2ccc(C)c(Cl)c2)s1.

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

The InChIKey is MJMDGIOGLMUGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5OS2/c1-3-11-31-22(14-18-7-5-4-6-8-18)29-30-25(31)33-16-23(32)28-24-27-15-20(34-24)12-19-10-9-17(2)21(26)13-19/h3-10,13,15H,1,11-12,14,16H2,2H3,(H,27,28,32).

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

2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 510.09 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 1187782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).