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

C21H20N2O5S — CID 135941445

IUPAC2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(/C=C2/S/C(=N\c3cccc(OC)c3)NC2=O)cc1)C(=O)O
InChIInChI=1S/C21H20N2O5S/c1-3-17(20(25)26)28-15-9-7-13(8-10-15)11-18-19(24)23-21(29-18)22-14-5-4-6-16(12-14)27-2/h4-12,17H,3H2,1-2H3,(H,25,26)(H,22,23,24)/b18-11+
InChIKeyYVCACOCMKLCQQV-WOJGMQOQSA-N
MW412.47 g/mol
LogP3.83
Rot. Bonds7

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

2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 135941445) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
PubChem CID135941445
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1ccc(/C=C2/S/C(=N\c3cccc(OC)c3)NC2=O)cc1)C(=O)O
InChIInChI=1S/C21H20N2O5S/c1-3-17(20(25)26)28-15-9-7-13(8-10-15)11-18-19(24)23-21(29-18)22-14-5-4-6-16(12-14)27-2/h4-12,17H,3H2,1-2H3,(H,25,26)(H,22,23,24)/b18-11+
InChIKeyYVCACOCMKLCQQV-WOJGMQOQSA-N
XLogP3.83
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941480
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-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941442
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-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 135941608
2-[4-[(E)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 135941601
(5E)-5-[[4-[(2R)-butan-2-yl]oxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080290
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
2-hydroxy-5-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948490
[4-[(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 135492730
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198
(5E)-2-(4-fluorophenyl)imino-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034512

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 135941445) is 2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is CCC(Oc1ccc(/C=C2/S/C(=N\c3cccc(OC)c3)NC2=O)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The InChIKey is YVCACOCMKLCQQV-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-3-17(20(25)26)28-15-9-7-13(8-10-15)11-18-19(24)23-21(29-18)22-14-5-4-6-16(12-14)27-2/h4-12,17H,3H2,1-2H3,(H,25,26)(H,22,23,24)/b18-11+.
What are the key properties of 2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 412.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 135941445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).