ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C22H23N3O4S — CID 3409650

IUPACethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CC)cc1
InChIInChI=1S/C22H23N3O4S/c1-3-25-20(27)18(14-19(26)23-16-8-6-5-7-9-16)30-22(25)24-17-12-10-15(11-13-17)21(28)29-4-2/h5-13,18H,3-4,14H2,1-2H3,(H,23,26)/b24-22-
InChIKeyWIODVXWVBKSAMS-GYHWCHFESA-N
MW425.51 g/mol
LogP3.84
Rot. Bonds7

About ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3409650) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID3409650
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CC)cc1
InChIInChI=1S/C22H23N3O4S/c1-3-25-20(27)18(14-19(26)23-16-8-6-5-7-9-16)30-22(25)24-17-12-10-15(11-13-17)21(28)29-4-2/h5-13,18H,3-4,14H2,1-2H3,(H,23,26)/b24-22-
InChIKeyWIODVXWVBKSAMS-GYHWCHFESA-N
XLogP3.84
TPSA88.07 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[(5R)-5-(2-anilino-2-oxoethyl)-3-benzyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 41242631
2-[(5S)-3-ethyl-2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 41244800
2-[3-ethyl-4-oxo-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 4059953
N-(4-ethoxyphenyl)-2-(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl)acetamide
CID 21368527
methyl 4-[[5-[2-(3-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 5149042
2-[2-(4-acetylphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-(4-ethylphenyl)acetamide
CID 21368913
ethyl 4-[[(5R)-3-[2-(2-fluorophenyl)ethyl]-5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 98307916
ethyl 4-[[(5S)-5-[2-(4-iodoanilino)-2-oxoethyl]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 98307927
2-[(5S)-2-(3-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 7324032
2-[(5R)-3-ethyl-2-ethylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 2443129
2-[(5R)-3-ethyl-2-(4-iodophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-methylphenyl)acetamide
CID 25408145
2-(3-ethyl-2-naphthalen-1-ylimino-4-oxo-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 21368928

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3409650) is ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CC)cc1.
What is the InChIKey of ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is WIODVXWVBKSAMS-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-3-25-20(27)18(14-19(26)23-16-8-6-5-7-9-16)30-22(25)24-17-12-10-15(11-13-17)21(28)29-4-2/h5-13,18H,3-4,14H2,1-2H3,(H,23,26)/b24-22-.
What are the key properties of ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 425.51 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(2-anilino-2-oxoethyl)-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3409650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).