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

C15H10F3NO4S — CID 53327934

IUPAC2-[(5Z)-2,4-dioxo-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\C=C\c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C15H10F3NO4S/c16-15(17,18)10-6-4-9(5-7-10)2-1-3-11-13(22)19(8-12(20)21)14(23)24-11/h1-7H,8H2,(H,20,21)/b2-1+,11-3-
InChIKeyDQLWNOQVOPSJGI-YUTSCENRSA-N
MW357.31 g/mol
LogP3.38
Rot. Bonds4

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

2-[(5Z)-2,4-dioxo-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 53327934) has the molecular formula C15H10F3NO4S and a molecular weight of 357.31 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
PubChem CID53327934
Molecular FormulaC15H10F3NO4S
Molecular Weight357.31 g/mol
Exact Mass357.03
IUPAC Name2-[(5Z)-2,4-dioxo-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)S/C(=C\C=C\c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C15H10F3NO4S/c16-15(17,18)10-6-4-9(5-7-10)2-1-3-11-13(22)19(8-12(20)21)14(23)24-11/h1-7H,8H2,(H,20,21)/b2-1+,11-3-
InChIKeyDQLWNOQVOPSJGI-YUTSCENRSA-N
XLogP3.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 53.38
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-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid (CID 53327934) is 2-[(5Z)-2,4-dioxo-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)S/C(=C\C=C\c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is DQLWNOQVOPSJGI-YUTSCENRSA-N. The full InChI is InChI=1S/C15H10F3NO4S/c16-15(17,18)10-6-4-9(5-7-10)2-1-3-11-13(22)19(8-12(20)21)14(23)24-11/h1-7H,8H2,(H,20,21)/b2-1+,11-3-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-2,4-dioxo-5-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 357.31 g/mol, XLogP of 3.38, 4 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-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 53327934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).