[2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate

C22H21N5O5S — CID 58796035

About [2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate

[2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate (PubChem CID 58796035) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is [2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate
• PubChem CID: 58796035
• Molecular Formula: C22H21N5O5S
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.13
• IUPAC Name: [2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate
• SMILES: C#CCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(NC(=O)COC(C)=O)c2)c(=O)n1CC
• InChI: InChI=1S/C22H21N5O5S/c1-4-9-24-20(30)17(11-23)22-27(5-2)21(31)18(33-22)12-25-15-7-6-8-16(10-15)26-19(29)13-32-14(3)28/h1,6-8,10,12,25H,5,9,13H2,2-3H3,(H,24,30)(H,26,29)/b18-12+,22-17-
• InChIKey: BEBJLYPLYYUGKA-JPTVTEEHSA-N
• XLogP: -0.29
• TPSA: 142.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate?

The IUPAC name of [2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate (CID 58796035) is [2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate?

The canonical SMILES for [2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate is C#CCNC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(NC(=O)COC(C)=O)c2)c(=O)n1CC.

What is the InChIKey of [2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate?

The InChIKey is BEBJLYPLYYUGKA-JPTVTEEHSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-4-9-24-20(30)17(11-23)22-27(5-2)21(31)18(33-22)12-25-15-7-6-8-16(10-15)26-19(29)13-32-14(3)28/h1,6-8,10,12,25H,5,9,13H2,2-3H3,(H,24,30)(H,26,29)/b18-12+,22-17-.

What are the key properties of [2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate?

[2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate has a molecular weight of 467.51 g/mol, XLogP of -0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[[(E)-[(2Z)-2-[1-cyano-2-oxo-2-(prop-2-ynylamino)ethylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]amino]anilino]-2-oxoethyl] acetate is sourced from PubChem (CID 58796035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).