ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C21H20N2O5S — CID 137166068

IUPACethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC)cc3OC)S2)cc1
InChIInChI=1S/C21H20N2O5S/c1-4-28-20(25)13-5-8-15(9-6-13)22-21-23-19(24)18(29-21)11-14-7-10-16(26-2)12-17(14)27-3/h5-12H,4H2,1-3H3,(H,22,23,24)/b18-11-
InChIKeyFKKKHUULTVPNAR-WQRHYEAKSA-N
MW412.47 g/mol
LogP3.77
Rot. Bonds6

About ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 137166068) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
PubChem CID137166068
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Nameethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC)cc3OC)S2)cc1
InChIInChI=1S/C21H20N2O5S/c1-4-28-20(25)13-5-8-15(9-6-13)22-21-23-19(24)18(29-21)11-14-7-10-16(26-2)12-17(14)27-3/h5-12H,4H2,1-3H3,(H,22,23,24)/b18-11-
InChIKeyFKKKHUULTVPNAR-WQRHYEAKSA-N
XLogP3.77
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135478628
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135500973
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135501918
ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135518434
2-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948017
ethyl 4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166070
ethyl 4-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166063
5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500708
(5Z)-2-(3-chlorophenyl)imino-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135522684
2-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765870
2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941424
(5E)-5-[(2,5-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135627839

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 137166068) is ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC)cc3OC)S2)cc1.
What is the InChIKey of ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
The InChIKey is FKKKHUULTVPNAR-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-4-28-20(25)13-5-8-15(9-6-13)22-21-23-19(24)18(29-21)11-14-7-10-16(26-2)12-17(14)27-3/h5-12H,4H2,1-3H3,(H,22,23,24)/b18-11-.
What are the key properties of ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?
ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 412.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 137166068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).