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

C26H25Cl2N5O2S2 — CID 19637725

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

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 19637725) has the molecular formula C26H25Cl2N5O2S2 and a molecular weight of 574.56 g/mol. Its IUPAC name is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 19637725
• Molecular Formula: C26H25Cl2N5O2S2
• Molecular Weight: 574.56 g/mol
• Exact Mass: 573.08
• IUPAC Name: N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1C(C)Oc1cccc(C)c1C
• InChI: InChI=1S/C26H25Cl2N5O2S2/c1-5-11-33-24(17(4)35-22-8-6-7-15(2)16(22)3)31-32-26(33)37-14-23(34)30-25-29-21(13-36-25)19-10-9-18(27)12-20(19)28/h5-10,12-13,17H,1,11,14H2,2-4H3,(H,29,30,34)
• InChIKey: ZSSRPEBAIFPWKQ-UHFFFAOYSA-N
• XLogP: 7.38
• 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	574.56
LogP ≤ 5	7.38
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-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 19637725) is N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)nnc1C(C)Oc1cccc(C)c1C.

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

The InChIKey is ZSSRPEBAIFPWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O2S2/c1-5-11-33-24(17(4)35-22-8-6-7-15(2)16(22)3)31-32-26(33)37-14-23(34)30-25-29-21(13-36-25)19-10-9-18(27)12-20(19)28/h5-10,12-13,17H,1,11,14H2,2-4H3,(H,29,30,34).

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

N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 574.56 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-[[5-[1-(2,3-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 19637725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).