ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate

C24H17F3N2O5S — CID 5292862

IUPACethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C(=O)N1c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C24H17F3N2O5S/c1-2-32-22(31)15-3-7-16(8-4-15)29-21(30)20(35-23(29)28)13-18-11-12-19(33-18)14-5-9-17(10-6-14)34-24(25,26)27/h3-13,28H,2H2,1H3/b20-13-,28-23-
InChIKeyKJIYQKHXJXUDGT-XWGCQZKZSA-N
MW502.47 g/mol
LogP6.08
Rot. Bonds6

About ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate

ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate (PubChem CID 5292862) has the molecular formula C24H17F3N2O5S and a molecular weight of 502.47 g/mol. Its IUPAC name is ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate
PubChem CID5292862
Molecular FormulaC24H17F3N2O5S
Molecular Weight502.47 g/mol
Exact Mass502.08
IUPAC Nameethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C(=O)N1c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C24H17F3N2O5S/c1-2-32-22(31)15-3-7-16(8-4-15)29-21(30)20(35-23(29)28)13-18-11-12-19(33-18)14-5-9-17(10-6-14)34-24(25,26)27/h3-13,28H,2H2,1H3/b20-13-,28-23-
InChIKeyKJIYQKHXJXUDGT-XWGCQZKZSA-N
XLogP6.08
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.47
LogP ≤ 56.08
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate (CID 5292862) is ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate is [H]/N=C1\S/C(=C\c2ccc(-c3ccc(OC(F)(F)F)cc3)o2)C(=O)N1c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is KJIYQKHXJXUDGT-XWGCQZKZSA-N. The full InChI is InChI=1S/C24H17F3N2O5S/c1-2-32-22(31)15-3-7-16(8-4-15)29-21(30)20(35-23(29)28)13-18-11-12-19(33-18)14-5-9-17(10-6-14)34-24(25,26)27/h3-13,28H,2H2,1H3/b20-13-,28-23-.
What are the key properties of ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate?
ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 502.47 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5Z)-2-imino-4-oxo-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 5292862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).