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

C22H25N5O3S3 — CID 21012789

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

ethyl 2-[2-[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate (PubChem CID 21012789) has the molecular formula C22H25N5O3S3 and a molecular weight of 503.68 g/mol. Its IUPAC name is ethyl 2-[2-[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-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]propanoylamino]-1,3-thiazol-4-yl]acetate
• PubChem CID: 21012789
• Molecular Formula: C22H25N5O3S3
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.11
• IUPAC Name: ethyl 2-[2-[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate
• SMILES: C=CCn1c(CSc2ccccc2)nnc1SC(C)C(=O)Nc1nc(CC(=O)OCC)cs1
• InChI: InChI=1S/C22H25N5O3S3/c1-4-11-27-18(14-31-17-9-7-6-8-10-17)25-26-22(27)33-15(3)20(29)24-21-23-16(13-32-21)12-19(28)30-5-2/h4,6-10,13,15H,1,5,11-12,14H2,2-3H3,(H,23,24,29)
• InChIKey: UECDMXVNROKFGF-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	4.44
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]propanoylamino]-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]propanoylamino]-1,3-thiazol-4-yl]acetate (CID 21012789) is ethyl 2-[2-[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-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]propanoylamino]-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]propanoylamino]-1,3-thiazol-4-yl]acetate is C=CCn1c(CSc2ccccc2)nnc1SC(C)C(=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]propanoylamino]-1,3-thiazol-4-yl]acetate?

The InChIKey is UECDMXVNROKFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S3/c1-4-11-27-18(14-31-17-9-7-6-8-10-17)25-26-22(27)33-15(3)20(29)24-21-23-16(13-32-21)12-19(28)30-5-2/h4,6-10,13,15H,1,5,11-12,14H2,2-3H3,(H,23,24,29).

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

ethyl 2-[2-[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]-1,3-thiazol-4-yl]acetate has a molecular weight of 503.68 g/mol, XLogP of 4.44, 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]propanoylamino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 21012789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).