4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid

C12H11NO5S — CID 22961921

IUPAC4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid
SMILESO=C1NC(=O)C(CCOc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C12H11NO5S/c14-10-9(19-12(17)13-10)5-6-18-8-3-1-7(2-4-8)11(15)16/h1-4,9H,5-6H2,(H,15,16)(H,13,14,17)
InChIKeyNINMLYIZNJHKTL-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.51
Rot. Bonds5

About 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid

4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid (PubChem CID 22961921) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid
PubChem CID22961921
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid
SMILESO=C1NC(=O)C(CCOc2ccc(C(=O)O)cc2)S1
InChIInChI=1S/C12H11NO5S/c14-10-9(19-12(17)13-10)5-6-18-8-3-1-7(2-4-8)11(15)16/h1-4,9H,5-6H2,(H,15,16)(H,13,14,17)
InChIKeyNINMLYIZNJHKTL-UHFFFAOYSA-N
XLogP1.51
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[4-(2-methoxyethyl)phenoxy]ethyl]-1,3-thiazolidine-2,4-dione
CID 22961925
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141462409
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
5-(2-naphthalen-2-yloxyethyl)-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione
CID 159734691
5-[[4-[[4-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 22416575
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoic acid
CID 94751423
(5S)-5-[(4-ethoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 130307890
N-[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethyl]-N-methylbenzamide
CID 86749175
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid (CID 22961921) is 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid is O=C1NC(=O)C(CCOc2ccc(C(=O)O)cc2)S1.
What is the InChIKey of 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid?
The InChIKey is NINMLYIZNJHKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S/c14-10-9(19-12(17)13-10)5-6-18-8-3-1-7(2-4-8)11(15)16/h1-4,9H,5-6H2,(H,15,16)(H,13,14,17).
What are the key properties of 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid?
4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid has a molecular weight of 281.29 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dioxo-1,3-thiazolidin-5-yl)ethoxy]benzoic acid is sourced from PubChem (CID 22961921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).