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

C21H23N5O3S3 — CID 21012670

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

ethyl 2-[2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 21012670) has the molecular formula C21H23N5O3S3 and a molecular weight of 489.65 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[[5-(phenylsulfanylmethyl)-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-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 21012670
• Molecular Formula: C21H23N5O3S3
• Molecular Weight: 489.65 g/mol
• Exact Mass: 489.10
• IUPAC Name: ethyl 2-[2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
• SMILES: C=CCn1c(CSc2ccccc2)nnc1SCC(=O)Nc1nc(CC(=O)OCC)cs1
• InChI: InChI=1S/C21H23N5O3S3/c1-3-10-26-17(13-30-16-8-6-5-7-9-16)24-25-21(26)32-14-18(27)23-20-22-15(12-31-20)11-19(28)29-4-2/h3,5-9,12H,1,4,10-11,13-14H2,2H3,(H,22,23,27)
• InChIKey: JTAQVBVQAJCHMX-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.65
LogP ≤ 5	4.05
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-(phenylsulfanylmethyl)-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-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 21012670) is ethyl 2-[2-[[2-[[5-(phenylsulfanylmethyl)-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-(phenylsulfanylmethyl)-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-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is C=CCn1c(CSc2ccccc2)nnc1SCC(=O)Nc1nc(CC(=O)OCC)cs1.

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

The InChIKey is JTAQVBVQAJCHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S3/c1-3-10-26-17(13-30-16-8-6-5-7-9-16)24-25-21(26)32-14-18(27)23-20-22-15(12-31-20)11-19(28)29-4-2/h3,5-9,12H,1,4,10-11,13-14H2,2H3,(H,22,23,27).

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

ethyl 2-[2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 489.65 g/mol, XLogP of 4.05, 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-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 21012670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).