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

C13H7F3NO5S- — CID 154038060

IUPAC2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)SC(=Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C13H8F3NO5S/c14-13(15,16)22-8-3-1-7(2-4-8)5-9-11(20)17(6-10(18)19)12(21)23-9/h1-5H,6H2,(H,18,19)/p-1
InChIKeyRNPVYZVKXWZGEU-UHFFFAOYSA-M
MW346.26 g/mol
LogP1.37
Rot. Bonds4

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

2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate (PubChem CID 154038060) has the molecular formula C13H7F3NO5S- and a molecular weight of 346.26 g/mol. Its IUPAC name is 2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Name2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
PubChem CID154038060
Molecular FormulaC13H7F3NO5S-
Molecular Weight346.26 g/mol
Exact Mass346.00
IUPAC Name2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate
SMILESO=C([O-])CN1C(=O)SC(=Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C13H8F3NO5S/c14-13(15,16)22-8-3-1-7(2-4-8)5-9-11(20)17(6-10(18)19)12(21)23-9/h1-5H,6H2,(H,18,19)/p-1
InChIKeyRNPVYZVKXWZGEU-UHFFFAOYSA-M
XLogP1.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 6981649
2-[5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 4101407
3-[(1-methylcyclohexyl)methyl]-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74949269
N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 5042173
2-[(5E)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2291691
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(3,3,3-trifluoro-2-oxopropyl)-1,3-thiazolidine-2,4-dione
CID 46907058
[4-[(Z)-[2,4-dioxo-3-(2-oxopropyl)-1,3-thiazolidin-5-ylidene]methyl]phenyl] formate
CID 160689702
3-[(5E)-2,4-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 2011222
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 21380255
2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 7344939
2-[(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2023045
2-[(5E)-5-[[4-(2-iodobenzoyl)oxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2262746

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of 2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate (CID 154038060) is 2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for 2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for 2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate is O=C([O-])CN1C(=O)SC(=Cc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate?
The InChIKey is RNPVYZVKXWZGEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8F3NO5S/c14-13(15,16)22-8-3-1-7(2-4-8)5-9-11(20)17(6-10(18)19)12(21)23-9/h1-5H,6H2,(H,18,19)/p-1.
What are the key properties of 2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate?
2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate has a molecular weight of 346.26 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-5-[[4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 154038060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).