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

C23H24N2O3S — CID 135711687

IUPACethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H24N2O3S/c1-5-28-21(26)16-8-12-18(13-9-16)24-20-19(29-22(27)25-20)14-15-6-10-17(11-7-15)23(2,3)4/h6-14H,5H2,1-4H3,(H,24,25,27)/b19-14-
InChIKeyDNOCOVPNKCJWEA-RGEXLXHISA-N
MW408.52 g/mol
LogP5.69
Rot. Bonds4

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

ethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate (PubChem CID 135711687) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is ethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate
PubChem CID135711687
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Nameethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate
SMILESCCOC(=O)c1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H24N2O3S/c1-5-28-21(26)16-8-12-18(13-9-16)24-20-19(29-22(27)25-20)14-15-6-10-17(11-7-15)23(2,3)4/h6-14H,5H2,1-4H3,(H,24,25,27)/b19-14-
InChIKeyDNOCOVPNKCJWEA-RGEXLXHISA-N
XLogP5.69
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate
CID 135711684
4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzenesulfonamide
CID 135711742
4-[[(5Z)-5-[(4-fluorophenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoic acid
CID 135711795
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-[5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2929453
(5Z)-5-[(4-bromophenyl)methylidene]-4-(4-methylphenyl)imino-1,3-thiazolidin-2-one
CID 135672066
ethyl 4-[[2-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 16629226
2-[4-[(E)-[2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135941424
ethyl 4-[3-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 16629777
(5Z)-5-[(4-fluorophenyl)methylidene]-4-(4-hydroxyphenyl)imino-1,3-thiazolidin-2-one
CID 135555338
ethyl 4-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
CID 16630323

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate?
The IUPAC name of ethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate (CID 135711687) is ethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate?
The canonical SMILES for ethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2\NC(=O)S\C2=C/c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of ethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate?
The InChIKey is DNOCOVPNKCJWEA-RGEXLXHISA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-5-28-21(26)16-8-12-18(13-9-16)24-20-19(29-22(27)25-20)14-15-6-10-17(11-7-15)23(2,3)4/h6-14H,5H2,1-4H3,(H,24,25,27)/b19-14-.
What are the key properties of ethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate?
ethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate has a molecular weight of 408.52 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5Z)-5-[(4-tert-butylphenyl)methylidene]-2-oxo-1,3-thiazolidin-4-ylidene]amino]benzoate is sourced from PubChem (CID 135711687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).