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

C27H28ClN5O2S2 — CID 17302539

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

2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 17302539) has the molecular formula C27H28ClN5O2S2 and a molecular weight of 554.14 g/mol. Its IUPAC name is 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-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-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide
• PubChem CID: 17302539
• Molecular Formula: C27H28ClN5O2S2
• Molecular Weight: 554.14 g/mol
• Exact Mass: 553.14
• IUPAC Name: 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-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(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)nnc1C(C)Oc1ccc(Cl)cc1C
• InChI: InChI=1S/C27H28ClN5O2S2/c1-6-11-33-25(19(5)35-23-10-9-21(28)13-18(23)4)31-32-27(33)37-15-24(34)30-26-29-22(14-36-26)20-8-7-16(2)17(3)12-20/h6-10,12-14,19H,1,11,15H2,2-5H3,(H,29,30,34)
• InChIKey: GUGWWGYJVCOAIR-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.14
LogP ≤ 5	7.04
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 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-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-[1-(4-chloro-2-methylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]acetamide (CID 17302539) is 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-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-[1-(4-chloro-2-methylphenoxy)ethyl]-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-[1-(4-chloro-2-methylphenoxy)ethyl]-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(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)nnc1C(C)Oc1ccc(Cl)cc1C.

What is the InChIKey of 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-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 GUGWWGYJVCOAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2S2/c1-6-11-33-25(19(5)35-23-10-9-21(28)13-18(23)4)31-32-27(33)37-15-24(34)30-26-29-22(14-36-26)20-8-7-16(2)17(3)12-20/h6-10,12-14,19H,1,11,15H2,2-5H3,(H,29,30,34).

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

2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-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 554.14 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(4-chloro-2-methylphenoxy)ethyl]-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 17302539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).