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

C19H16N2O6S — CID 135948296

IUPAC2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2/S/C(=N\c3cccc(O)c3)NC2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H16N2O6S/c1-26-15-7-11(5-6-14(15)27-10-17(23)24)8-16-18(25)21-19(28-16)20-12-3-2-4-13(22)9-12/h2-9,22H,10H2,1H3,(H,23,24)(H,20,21,25)/b16-8+
InChIKeyAJVOMEVRJSKWEF-LZYBPNLTSA-N
MW400.41 g/mol
LogP2.76
Rot. Bonds6

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

2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 135948296) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID135948296
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=C2/S/C(=N\c3cccc(O)c3)NC2=O)ccc1OCC(=O)O
InChIInChI=1S/C19H16N2O6S/c1-26-15-7-11(5-6-14(15)27-10-17(23)24)8-16-18(25)21-19(28-16)20-12-3-2-4-13(22)9-12/h2-9,22H,10H2,1H3,(H,23,24)(H,20,21,25)/b16-8+
InChIKeyAJVOMEVRJSKWEF-LZYBPNLTSA-N
XLogP2.76
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[4-[(E)-[2-(3-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135527207
2-[4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135547302
propan-2-yl 2-[2-methoxy-4-[(E)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 137084855
2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 137162362
(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(3-iodophenyl)imino-1,3-thiazolidin-4-one
CID 137062783
2-[4-[[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135492698
2-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137074123
2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 137060807
5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135531938
(2S)-2-[4-[(Z)-[2-(3-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 137060821
2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135838584

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 135948296) is 2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is COc1cc(/C=C2/S/C(=N\c3cccc(O)c3)NC2=O)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is AJVOMEVRJSKWEF-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-26-15-7-11(5-6-14(15)27-10-17(23)24)8-16-18(25)21-19(28-16)20-12-3-2-4-13(22)9-12/h2-9,22H,10H2,1H3,(H,23,24)(H,20,21,25)/b16-8+.
What are the key properties of 2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 400.41 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[2-(3-hydroxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 135948296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).