ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C22H20N2O5S — CID 4033933

IUPACethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(=CC(=O)OC)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-3-29-21(27)16-9-11-17(12-10-16)23-22-24(14-15-7-5-4-6-8-15)20(26)18(30-22)13-19(25)28-2/h4-13H,3,14H2,1-2H3/b18-13?,23-22-
InChIKeyQLQCEPXPYZDLGU-DNWNMSLKSA-N
MW424.48 g/mol
LogP3.68
Rot. Bonds6

About ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4033933) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID4033933
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Nameethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\SC(=CC(=O)OC)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-3-29-21(27)16-9-11-17(12-10-16)23-22-24(14-15-7-5-4-6-8-15)20(26)18(30-22)13-19(25)28-2/h4-13H,3,14H2,1-2H3/b18-13?,23-22-
InChIKeyQLQCEPXPYZDLGU-DNWNMSLKSA-N
XLogP3.68
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21231926
methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate
CID 7323961
4-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 7318811
ethyl 4-[5-[(Z)-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 6083113
ethyl 3-[5-[(E)-(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoate
CID 126163505
methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 3441467
ethyl 4-[(E)-[3-(2-methylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 22775365
methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 17382451
4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 5018189
methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4002292
methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6536353
N-[4-[[(5Z)-3-benzyl-5-[[(Z)-2-(dimethylamino)-2-phenylethenyl]sulfanylmethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]phenyl]acetamide
CID 142860668

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4033933) is ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\SC(=CC(=O)OC)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is QLQCEPXPYZDLGU-DNWNMSLKSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-3-29-21(27)16-9-11-17(12-10-16)23-22-24(14-15-7-5-4-6-8-15)20(26)18(30-22)13-19(25)28-2/h4-13H,3,14H2,1-2H3/b18-13?,23-22-.
What are the key properties of ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 424.48 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4033933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).