ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

C21H21N3O4S — CID 135689425

IUPACethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)cc3)NC2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-28-20(27)14-6-10-15(11-7-14)22-18(25)12-17-19(26)24-21(29-17)23-16-8-4-13(2)5-9-16/h4-11,17H,3,12H2,1-2H3,(H,22,25)(H,23,24,26)/t17-/m0/s1
InChIKeyFGNGVMHZHRVSRX-KRWDZBQOSA-N
MW411.48 g/mol
LogP3.42
Rot. Bonds6

About ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 135689425) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID135689425
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)cc3)NC2=O)cc1
InChIInChI=1S/C21H21N3O4S/c1-3-28-20(27)14-6-10-15(11-7-14)22-18(25)12-17-19(26)24-21(29-17)23-16-8-4-13(2)5-9-16/h4-11,17H,3,12H2,1-2H3,(H,22,25)(H,23,24,26)/t17-/m0/s1
InChIKeyFGNGVMHZHRVSRX-KRWDZBQOSA-N
XLogP3.42
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(5R)-5-[2-(4-methylanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135759847
N-(4-bromophenyl)-2-[(5R)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135689420
2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 135704966
2-[(5R)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 136870134
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
ethyl 4-[[2-[4-oxo-2-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]imino-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135707162
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[[2-(4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetyl]amino]benzoate
CID 135853095
N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135427527
2-[(5R)-2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 135691912
N-(3,4-dichlorophenyl)-2-[(5R)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 135725343
ethyl 4-[[2-[4-oxo-2-[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 146674430
ethyl 4-[[2-[(2E)-4-oxo-2-[(E)-1-phenylethylidenehydrazinylidene]-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 135707092

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 135689425) is ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)cc3)NC2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is FGNGVMHZHRVSRX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-28-20(27)14-6-10-15(11-7-14)22-18(25)12-17-19(26)24-21(29-17)23-16-8-4-13(2)5-9-16/h4-11,17H,3,12H2,1-2H3,(H,22,25)(H,23,24,26)/t17-/m0/s1.
What are the key properties of ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 411.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5S)-2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 135689425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).