3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C23H23NO5S — CID 27413412

IUPAC3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCCCc1ccc(N2C(=O)S/C(=C/c3ccc(OCCC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C23H23NO5S/c1-2-3-4-16-5-9-18(10-6-16)24-22(27)20(30-23(24)28)15-17-7-11-19(12-8-17)29-14-13-21(25)26/h5-12,15H,2-4,13-14H2,1H3,(H,25,26)/b20-15+
InChIKeyJLUTUKONYHVAST-HMMYKYKNSA-N
MW425.51 g/mol
LogP5.12
Rot. Bonds9

About 3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 27413412) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
PubChem CID27413412
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
SMILESCCCCc1ccc(N2C(=O)S/C(=C/c3ccc(OCCC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C23H23NO5S/c1-2-3-4-16-5-9-18(10-6-16)24-22(27)20(30-23(24)28)15-17-7-11-19(12-8-17)29-14-13-21(25)26/h5-12,15H,2-4,13-14H2,1H3,(H,25,26)/b20-15+
InChIKeyJLUTUKONYHVAST-HMMYKYKNSA-N
XLogP5.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
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

(5Z)-3-(4-butylphenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18837104
(5Z)-3-(4-butylphenyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837134
3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413417
(5Z)-3-(4-butylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18837165
3-[4-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
CID 27424200
3-[4-[(E)-[3-(2-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413373
(5Z)-3-(4-butylphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837092
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1361821
(5Z)-3-(4-butylphenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837095
2-[(5Z)-5-[(4-octoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6070917
(5Z)-3-(4-ethylphenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18836989
(5E)-5-[(4-butoxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124644900

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 27413412) is 3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CCCCc1ccc(N2C(=O)S/C(=C/c3ccc(OCCC(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
The InChIKey is JLUTUKONYHVAST-HMMYKYKNSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-2-3-4-16-5-9-18(10-6-16)24-22(27)20(30-23(24)28)15-17-7-11-19(12-8-17)29-14-13-21(25)26/h5-12,15H,2-4,13-14H2,1H3,(H,25,26)/b20-15+.
What are the key properties of 3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?
3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 425.51 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-[3-(4-butylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27413412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).