ethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate

C15H12F3NO4S — CID 2287582

IUPACethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C15H12F3NO4S/c1-2-23-12(20)8-19-13(21)11(24-14(19)22)7-9-3-5-10(6-4-9)15(16,17)18/h3-7H,2,8H2,1H3/b11-7-
InChIKeyVNTWFZGOMRJLBF-XFFZJAGNSA-N
MW359.33 g/mol
LogP3.30
Rot. Bonds4

About ethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 2287582) has the molecular formula C15H12F3NO4S and a molecular weight of 359.33 g/mol. Its IUPAC name is ethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID2287582
Molecular FormulaC15H12F3NO4S
Molecular Weight359.33 g/mol
Exact Mass359.04
IUPAC Nameethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESCCOC(=O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C15H12F3NO4S/c1-2-23-12(20)8-19-13(21)11(24-14(19)22)7-9-3-5-10(6-4-9)15(16,17)18/h3-7H,2,8H2,1H3/b11-7-
InChIKeyVNTWFZGOMRJLBF-XFFZJAGNSA-N
XLogP3.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate (CID 2287582) is ethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate is CCOC(=O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of ethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is VNTWFZGOMRJLBF-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H12F3NO4S/c1-2-23-12(20)8-19-13(21)11(24-14(19)22)7-9-3-5-10(6-4-9)15(16,17)18/h3-7H,2,8H2,1H3/b11-7-.
What are the key properties of ethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 359.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2287582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).