2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

C22H22N2O4S — CID 135941442

IUPAC2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(OC(CC)C(=O)O)cc2)S1
InChIInChI=1S/C22H22N2O4S/c1-3-15-7-5-6-8-17(15)23-22-24-20(25)19(29-22)13-14-9-11-16(12-10-14)28-18(4-2)21(26)27/h5-13,18H,3-4H2,1-2H3,(H,26,27)(H,23,24,25)/b19-13+
InChIKeyOEDKBFFGUXBXFD-CPNJWEJPSA-N
MW410.50 g/mol
LogP4.38
Rot. Bonds7

About 2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 135941442) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
PubChem CID135941442
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(OC(CC)C(=O)O)cc2)S1
InChIInChI=1S/C22H22N2O4S/c1-3-15-7-5-6-8-17(15)23-22-24-20(25)19(29-22)13-14-9-11-16(12-10-14)28-18(4-2)21(26)27/h5-13,18H,3-4H2,1-2H3,(H,26,27)(H,23,24,25)/b19-13+
InChIKeyOEDKBFFGUXBXFD-CPNJWEJPSA-N
XLogP4.38
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

2-[4-[(E)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941463
2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941445
(5Z)-2-(2-ethylphenyl)imino-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135421075
2-[[(5Z)-5-[[4-(1-carboxyethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135941379
5-[(3,4-dihydroxyphenyl)methylidene]-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135486713
2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523492
2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941404
2-[4-[(E)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]butanoic acid
CID 135941694
2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941480
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(2-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135529216
2-[2-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 135948193
4-[[2-(2-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135523034

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 135941442) is 2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is CCc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(OC(CC)C(=O)O)cc2)S1.
What is the InChIKey of 2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The InChIKey is OEDKBFFGUXBXFD-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-3-15-7-5-6-8-17(15)23-22-24-20(25)19(29-22)13-14-9-11-16(12-10-14)28-18(4-2)21(26)27/h5-13,18H,3-4H2,1-2H3,(H,26,27)(H,23,24,25)/b19-13+.
What are the key properties of 2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 410.50 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 135941442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).