ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H29N5O4S2 — CID 19639082

About ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 19639082) has the molecular formula C24H29N5O4S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 19639082
• Molecular Formula: C24H29N5O4S2
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.17
• IUPAC Name: ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCn1c(SCC(=O)Nc2nc(C)c(C(=O)OCC)s2)nnc1C(C)Oc1ccc(CC)cc1
• InChI: InChI=1S/C24H29N5O4S2/c1-6-13-29-21(16(5)33-18-11-9-17(7-2)10-12-18)27-28-24(29)34-14-19(30)26-23-25-15(4)20(35-23)22(31)32-8-3/h6,9-12,16H,1,7-8,13-14H2,2-5H3,(H,25,26,30)
• InChIKey: JUJIUQZGMMTBTL-UHFFFAOYSA-N
• XLogP: 4.84
• 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	4.84
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-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 19639082) is ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is C=CCn1c(SCC(=O)Nc2nc(C)c(C(=O)OCC)s2)nnc1C(C)Oc1ccc(CC)cc1.

What is the InChIKey of ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

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

What are the key properties of ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 515.66 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[5-[1-(4-ethylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 19639082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).