ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C21H24N2O7S — CID 126215025

IUPACethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1
InChIInChI=1S/C21H24N2O7S/c1-2-28-19(25)13-30-15-7-5-14(6-8-15)10-17-20(26)23(21(27)31-17)12-18(24)22-11-16-4-3-9-29-16/h5-8,10,16H,2-4,9,11-13H2,1H3,(H,22,24)/b17-10-/t16-/m0/s1
InChIKeyDMHOBINBHMKCHS-IUPCOXQMSA-N
MW448.50 g/mol
LogP1.96
Rot. Bonds9

About ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126215025) has the molecular formula C21H24N2O7S and a molecular weight of 448.50 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID126215025
Molecular FormulaC21H24N2O7S
Molecular Weight448.50 g/mol
Exact Mass448.13
IUPAC Nameethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1
InChIInChI=1S/C21H24N2O7S/c1-2-28-19(25)13-30-15-7-5-14(6-8-15)10-17-20(26)23(21(27)31-17)12-18(24)22-11-16-4-3-9-29-16/h5-8,10,16H,2-4,9,11-13H2,1H3,(H,22,24)/b17-10-/t16-/m0/s1
InChIKeyDMHOBINBHMKCHS-IUPCOXQMSA-N
XLogP1.96
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

2-[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126223659
2-[5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3630200
2-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2097572
2-[(5Z)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126219610
2-[(5Z)-5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126216337
2-[(5Z)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126216488
2-[(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126216201
ethyl (2Z)-2-[(5E)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-1,3-thiazolidin-2-ylidene]acetate
CID 132614064
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methoxyphenoxy)acetate
CID 8905770
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-propanoylphenoxy)acetate
CID 9291487
2-[3-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 126148931
ethyl 2-[4-(oxolan-2-ylmethylsulfamoyl)phenoxy]acetate
CID 2943598

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126215025) is ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1.
What is the InChIKey of ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is DMHOBINBHMKCHS-IUPCOXQMSA-N. The full InChI is InChI=1S/C21H24N2O7S/c1-2-28-19(25)13-30-15-7-5-14(6-8-15)10-17-20(26)23(21(27)31-17)12-18(24)22-11-16-4-3-9-29-16/h5-8,10,16H,2-4,9,11-13H2,1H3,(H,22,24)/b17-10-/t16-/m0/s1.
What are the key properties of ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 448.50 g/mol, XLogP of 1.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-[2,4-dioxo-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126215025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).