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

C25H23Cl2N5O2S2 — CID 19633161

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

2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 19633161) has the molecular formula C25H23Cl2N5O2S2 and a molecular weight of 560.53 g/mol. Its IUPAC name is 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 19633161
• Molecular Formula: C25H23Cl2N5O2S2
• Molecular Weight: 560.53 g/mol
• Exact Mass: 559.07
• IUPAC Name: 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
• SMILES: C=CCn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1
• InChI: InChI=1S/C25H23Cl2N5O2S2/c1-4-9-32-22(12-34-21-8-7-18(26)11-19(21)27)30-31-25(32)36-14-23(33)29-24-28-20(13-35-24)17-6-5-15(2)16(3)10-17/h4-8,10-11,13H,1,9,12,14H2,2-3H3,(H,28,29,33)
• InChIKey: CCJUBSPMXUDNJH-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	6.82
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-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide (CID 19633161) is 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide is C=CCn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1.

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

The InChIKey is CCJUBSPMXUDNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N5O2S2/c1-4-9-32-22(12-34-21-8-7-18(26)11-19(21)27)30-31-25(32)36-14-23(33)29-24-28-20(13-35-24)17-6-5-15(2)16(3)10-17/h4-8,10-11,13H,1,9,12,14H2,2-3H3,(H,28,29,33).

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

2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 560.53 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2,4-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 19633161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).