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

C20H18N2O5S — CID 135941404

IUPAC2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(/C=C2\S/C(=N/c3ccc(O)cc3)NC2=O)c1)C(=O)O
InChIInChI=1S/C20H18N2O5S/c1-2-16(19(25)26)27-15-5-3-4-12(10-15)11-17-18(24)22-20(28-17)21-13-6-8-14(23)9-7-13/h3-11,16,23H,2H2,1H3,(H,25,26)(H,21,22,24)/b17-11-
InChIKeyWHQXGAKTSVVOCS-BOPFTXTBSA-N
MW398.44 g/mol
LogP3.53
Rot. Bonds6

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

2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 135941404) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
PubChem CID135941404
Molecular FormulaC20H18N2O5S
Molecular Weight398.44 g/mol
Exact Mass398.09
IUPAC Name2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
SMILESCCC(Oc1cccc(/C=C2\S/C(=N/c3ccc(O)cc3)NC2=O)c1)C(=O)O
InChIInChI=1S/C20H18N2O5S/c1-2-16(19(25)26)27-15-5-3-4-12(10-15)11-17-18(24)22-20(28-17)21-13-6-8-14(23)9-7-13/h3-11,16,23H,2H2,1H3,(H,25,26)(H,21,22,24)/b17-11-
InChIKeyWHQXGAKTSVVOCS-BOPFTXTBSA-N
XLogP3.53
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(E)-[2-(3-acetylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941480
2-[4-[(E)-[2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941445
2-[4-[(E)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 135941601
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
(5Z)-2-(4-methylphenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063971
2-[2-[(E)-[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 135941589
2-hydroxy-5-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135948490
5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135453678
(5E)-2-(4-fluorophenyl)imino-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137034519
5-[(4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135452040

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The IUPAC name of 2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 135941404) is 2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is CCC(Oc1cccc(/C=C2\S/C(=N/c3ccc(O)cc3)NC2=O)c1)C(=O)O.
What is the InChIKey of 2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
The InChIKey is WHQXGAKTSVVOCS-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-2-16(19(25)26)27-15-5-3-4-12(10-15)11-17-18(24)22-20(28-17)21-13-6-8-14(23)9-7-13/h3-11,16,23H,2H2,1H3,(H,25,26)(H,21,22,24)/b17-11-.
What are the key properties of 2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?
2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 398.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-[2-(4-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 135941404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).