ethyl 2-[2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C24H29N5O4S2 — CID 17264444

About ethyl 2-[2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 17264444) has the molecular formula C24H29N5O4S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 17264444
• Molecular Formula: C24H29N5O4S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.17
• IUPAC Name: ethyl 2-[2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: C=CCn1c(SCC(=O)Nc2nc(CC(=O)OCC)cs2)nnc1C(C)Oc1cc(C)cc(C)c1
• InChI: InChI=1S/C24H29N5O4S2/c1-6-8-29-22(17(5)33-19-10-15(3)9-16(4)11-19)27-28-24(29)35-14-20(30)26-23-25-18(13-34-23)12-21(31)32-7-2/h6,9-11,13,17H,1,7-8,12,14H2,2-5H3,(H,25,26,30)
• InChIKey: CGXCURUDCPBXLE-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 17264444) is ethyl 2-[2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is C=CCn1c(SCC(=O)Nc2nc(CC(=O)OCC)cs2)nnc1C(C)Oc1cc(C)cc(C)c1.

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

The InChIKey is CGXCURUDCPBXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4S2/c1-6-8-29-22(17(5)33-19-10-15(3)9-16(4)11-19)27-28-24(29)35-14-20(30)26-23-25-18(13-34-23)12-21(31)32-7-2/h6,9-11,13,17H,1,7-8,12,14H2,2-5H3,(H,25,26,30).

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

ethyl 2-[2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 515.66 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-[[5-[1-(3,5-dimethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 17264444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).