2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

C12H9NO5S — CID 2295463

IUPAC2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C12H9NO5S/c14-10(15)6-18-8-3-1-7(2-4-8)5-9-11(16)13-12(17)19-9/h1-5H,6H2,(H,14,15)(H,13,16,17)/b9-5-
InChIKeyWXMCOLGPDOYHNK-UITAMQMPSA-N
MW279.27 g/mol
LogP1.47
Rot. Bonds4

About 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid

2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (PubChem CID 2295463) has the molecular formula C12H9NO5S and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
PubChem CID2295463
Molecular FormulaC12H9NO5S
Molecular Weight279.27 g/mol
Exact Mass279.02
IUPAC Name2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C12H9NO5S/c14-10(15)6-18-8-3-1-7(2-4-8)5-9-11(16)13-12(17)19-9/h1-5H,6H2,(H,14,15)(H,13,16,17)/b9-5-
InChIKeyWXMCOLGPDOYHNK-UITAMQMPSA-N
XLogP1.47
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.47
H-Bond Donors ≤ 52
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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Related Compounds

Sklb-010
CID 5373936
(5E)-5-[4-(benzyloxy)benzylidene]-1,3-thiazolidine-2,4-dione
CID 5751075
(Z)-5-(4-ethoxybenzylidene)thiazolidine-2,4-dione
CID 5878179
(5Z)-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6076476
(5Z)-5-(3-Ethoxy-4-hydroxybenzylidene)-1,3-thiazolidine-2,4-dione
CID 1379922
(5E)-5-[[4-[3-(4-ethylphenoxy)propoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2230683
(5E)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5751033
(5Z)-5-[[4-(2-cyclohexylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10359359
(5Z)-5-[[4-(cyclopentylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44319345
(5Z)-5-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44319621
(5Z)-5-[[4-(cyclohexylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44319634
(5Z)-5-[[4-[2-(1-Methylethoxy)ethoxy]phenyl]methylene]-2,4-thiazolidinedione
CID 46233495

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid (CID 2295463) is 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1.
What is the InChIKey of 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is WXMCOLGPDOYHNK-UITAMQMPSA-N. The full InChI is InChI=1S/C12H9NO5S/c14-10(15)6-18-8-3-1-7(2-4-8)5-9-11(16)13-12(17)19-9/h1-5H,6H2,(H,14,15)(H,13,16,17)/b9-5-.
What are the key properties of 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid?
2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 279.27 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 2295463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).