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

C21H20N2O5S — CID 135711684

IUPACethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H20N2O5S/c1-4-28-20(24)14-6-8-15(9-7-14)22-19-18(29-21(25)23-19)12-13-5-10-16(26-2)17(11-13)27-3/h5-12H,4H2,1-3H3,(H,22,23,25)/b18-12-
InChIKeyROGAMHXVCMBLLP-PDGQHHTCSA-N
MW412.47 g/mol
LogP4.41
Rot. Bonds6

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

ethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate (PubChem CID 135711684) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is ethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate
PubChem CID135711684
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Nameethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C21H20N2O5S/c1-4-28-20(24)14-6-8-15(9-7-14)22-19-18(29-21(25)23-19)12-13-5-10-16(26-2)17(11-13)27-3/h5-12H,4H2,1-3H3,(H,22,23,25)/b18-12-
InChIKeyROGAMHXVCMBLLP-PDGQHHTCSA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate
CID 135711687
ethyl 4-[[5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135518434
methyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166144
2-[4-[[2-(4-ethoxycarbonylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231974
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
ethyl 4-[[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 137166068
ethyl 4-[[(5E)-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 6210416
5-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 54112531
[2-methoxy-5-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzoate
CID 137069830
ethyl 2-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137035923
4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid
CID 135711795

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate (CID 135711684) is ethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate?
The InChIKey is ROGAMHXVCMBLLP-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-4-28-20(24)14-6-8-15(9-7-14)22-19-18(29-21(25)23-19)12-13-5-10-16(26-2)17(11-13)27-3/h5-12H,4H2,1-3H3,(H,22,23,25)/b18-12-.
What are the key properties of ethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate?
ethyl 4-[[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate has a molecular weight of 412.47 g/mol, XLogP of 4.41, 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-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate is sourced from PubChem (CID 135711684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).