2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C19H18N2O6S — CID 143465775

IUPAC2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2/SC(Nc3ccc(O)cc3)NC2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H18N2O6S/c1-26-15-8-11(2-7-14(15)27-10-17(23)24)9-16-18(25)21-19(28-16)20-12-3-5-13(22)6-4-12/h2-9,19-20,22H,10H2,1H3,(H,21,25)(H,23,24)/b16-9+
InChIKeyZWPFJAWAZKBZIP-CXUHLZMHSA-N
MW402.43 g/mol
LogP2.46
Rot. Bonds7

About 2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 143465775) has the molecular formula C19H18N2O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID143465775
Molecular FormulaC19H18N2O6S
Molecular Weight402.43 g/mol
Exact Mass402.09
IUPAC Name2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2/SC(Nc3ccc(O)cc3)NC2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H18N2O6S/c1-26-15-8-11(2-7-14(15)27-10-17(23)24)9-16-18(25)21-19(28-16)20-12-3-5-13(22)6-4-12/h2-9,19-20,22H,10H2,1H3,(H,21,25)(H,23,24)/b16-9+
InChIKeyZWPFJAWAZKBZIP-CXUHLZMHSA-N
XLogP2.46
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2864312
N-(4-hydroxyphenyl)-2-[4-[(Z)-(2-imino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 138388018
(2S,5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-ethylanilino)-1,3-thiazolidin-4-one
CID 26987444
2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135948296
2-[2-methoxy-4-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenoxy]acetic acid
CID 17311160
2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4053161
2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 137162362
2-[2-methoxy-4-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1322530
2-[4-[(E)-[2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135527207
2-[4-[(E)-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420992
2-[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135492698
2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135547302

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 143465775) is 2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is COc1cc(/C=C2/SC(Nc3ccc(O)cc3)NC2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is ZWPFJAWAZKBZIP-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H18N2O6S/c1-26-15-8-11(2-7-14(15)27-10-17(23)24)9-16-18(25)21-19(28-16)20-12-3-5-13(22)6-4-12/h2-9,19-20,22H,10H2,1H3,(H,21,25)(H,23,24)/b16-9+.
What are the key properties of 2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 402.43 g/mol, XLogP of 2.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[2-(4-hydroxyanilino)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 143465775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).