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

C13H8F3NO4S — CID 135357325

IUPAC2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C13H8F3NO4S/c14-13(15,16)8-3-1-7(2-4-8)5-9-11(20)17(6-10(18)19)12(21)22-9/h1-5H,6H2,(H,18,19)/b9-5-
InChIKeyHHBQLQJHUUBPOH-UITAMQMPSA-N
MW331.27 g/mol
LogP2.83
Rot. Bonds3

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

2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 135357325) has the molecular formula C13H8F3NO4S and a molecular weight of 331.27 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID135357325
Molecular FormulaC13H8F3NO4S
Molecular Weight331.27 g/mol
Exact Mass331.01
IUPAC Name2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C13H8F3NO4S/c14-13(15,16)8-3-1-7(2-4-8)5-9-11(20)17(6-10(18)19)12(21)22-9/h1-5H,6H2,(H,18,19)/b9-5-
InChIKeyHHBQLQJHUUBPOH-UITAMQMPSA-N
XLogP2.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 135357325) is 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is HHBQLQJHUUBPOH-UITAMQMPSA-N. The full InChI is InChI=1S/C13H8F3NO4S/c14-13(15,16)8-3-1-7(2-4-8)5-9-11(20)17(6-10(18)19)12(21)22-9/h1-5H,6H2,(H,18,19)/b9-5-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 331.27 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2,4-dioxo-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 135357325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).