[2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate

C21H24N4O5S — CID 41013752

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C21H24N4O5S/c1-2-9-22-18(27)13-30-20(29)14-5-7-15(8-6-14)23-17(26)12-16-19(28)24-21(31-16)25-10-3-4-11-25/h2,5-8,16H,1,3-4,9-13H2,(H,22,27)(H,23,26)/t16-/m0/s1
InChIKeyAEPJZBDCLYIMJU-INIZCTEOSA-N
MW444.51 g/mol
LogP1.57
Rot. Bonds8

About [2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate (PubChem CID 41013752) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate
PubChem CID41013752
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C21H24N4O5S/c1-2-9-22-18(27)13-30-20(29)14-5-7-15(8-6-14)23-17(26)12-16-19(28)24-21(31-16)25-10-3-4-11-25/h2,5-8,16H,1,3-4,9-13H2,(H,22,27)(H,23,26)/t16-/m0/s1
InChIKeyAEPJZBDCLYIMJU-INIZCTEOSA-N
XLogP1.57
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate (CID 41013752) is [2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate is C=CCNC(=O)COC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate?
The InChIKey is AEPJZBDCLYIMJU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-2-9-22-18(27)13-30-20(29)14-5-7-15(8-6-14)23-17(26)12-16-19(28)24-21(31-16)25-10-3-4-11-25/h2,5-8,16H,1,3-4,9-13H2,(H,22,27)(H,23,26)/t16-/m0/s1.
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate has a molecular weight of 444.51 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 4-[[2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41013752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).