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

C24H20BrCl2N5O2S2 — CID 17306920

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

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 17306920) has the molecular formula C24H20BrCl2N5O2S2 and a molecular weight of 625.40 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 17306920
• Molecular Formula: C24H20BrCl2N5O2S2
• Molecular Weight: 625.40 g/mol
• Exact Mass: 622.96
• IUPAC Name: N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1C(C)Oc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H20BrCl2N5O2S2/c1-3-10-32-22(14(2)34-20-9-8-17(26)11-18(20)27)30-31-24(32)36-13-21(33)29-23-28-19(12-35-23)15-4-6-16(25)7-5-15/h3-9,11-12,14H,1,10,13H2,2H3,(H,28,29,33)
• InChIKey: SJFHUCMRBFMPLR-UHFFFAOYSA-N
• XLogP: 7.53
• 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	625.40
LogP ≤ 5	7.53
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-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 17306920) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)nnc1C(C)Oc1ccc(Cl)cc1Cl.

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

The InChIKey is SJFHUCMRBFMPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrCl2N5O2S2/c1-3-10-32-22(14(2)34-20-9-8-17(26)11-18(20)27)30-31-24(32)36-13-21(33)29-23-28-19(12-35-23)15-4-6-16(25)7-5-15/h3-9,11-12,14H,1,10,13H2,2H3,(H,28,29,33).

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

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 625.40 g/mol, XLogP of 7.53, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,4-dichlorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 17306920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).