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

C22H23N3O4S — CID 99806127

IUPACethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILES[H]/N=C1\S[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)C(=O)N1c1ccc(CC)cc1
InChIInChI=1S/C22H23N3O4S/c1-3-14-5-11-17(12-6-14)25-20(27)18(30-22(25)23)13-19(26)24-16-9-7-15(8-10-16)21(28)29-4-2/h5-12,18,23H,3-4,13H2,1-2H3,(H,24,26)/b23-22-/t18-/m1/s1
InChIKeyMDKVWEDSOGHXPJ-LINNUKDLSA-N
MW425.51 g/mol
LogP3.84
Rot. Bonds7

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

ethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (PubChem CID 99806127) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
PubChem CID99806127
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
SMILES[H]/N=C1\S[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)C(=O)N1c1ccc(CC)cc1
InChIInChI=1S/C22H23N3O4S/c1-3-14-5-11-17(12-6-14)25-20(27)18(30-22(25)23)13-19(26)24-16-9-7-15(8-10-16)21(28)29-4-2/h5-12,18,23H,3-4,13H2,1-2H3,(H,24,26)/b23-22-/t18-/m1/s1
InChIKeyMDKVWEDSOGHXPJ-LINNUKDLSA-N
XLogP3.84
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 99806125
2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]-N-(4-fluorophenyl)acetamide
CID 99806121
N-(4-ethoxyphenyl)-2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-yl)acetamide
CID 3740688
ethyl 4-[[3-(4-ethylanilino)-3-oxopropanoyl]amino]benzoate
CID 108954068
ethyl 4-[[2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 1247940
ethyl 4-[[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 18807677
ethyl 4-[[2-[1-(4-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4614822
ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774795
ethyl 4-(2-imino-4-oxo-1,3-thiazolidin-3-yl)benzoate
CID 622006
ethyl 4-[[2-[(4R)-3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698500
ethyl 4-[[2-[(4R)-3-[(4-methylphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774792
ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 98307927

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate (CID 99806127) is ethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is [H]/N=C1\S[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)C(=O)N1c1ccc(CC)cc1.
What is the InChIKey of ethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
The InChIKey is MDKVWEDSOGHXPJ-LINNUKDLSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-3-14-5-11-17(12-6-14)25-20(27)18(30-22(25)23)13-19(26)24-16-9-7-15(8-10-16)21(28)29-4-2/h5-12,18,23H,3-4,13H2,1-2H3,(H,24,26)/b23-22-/t18-/m1/s1.
What are the key properties of ethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate has a molecular weight of 425.51 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5R)-3-(4-ethylphenyl)-2-imino-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoate is sourced from PubChem (CID 99806127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).