2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

C19H15NO6S — CID 27415665

IUPAC2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1cc(O)ccc1N1C(=O)S/C(=C/c2cccc(OCC(=O)O)c2)C1=O
InChIInChI=1S/C19H15NO6S/c1-11-7-13(21)5-6-15(11)20-18(24)16(27-19(20)25)9-12-3-2-4-14(8-12)26-10-17(22)23/h2-9,21H,10H2,1H3,(H,22,23)/b16-9+
InChIKeyZPQOKWPRROEPFT-CXUHLZMHSA-N
MW385.40 g/mol
LogP3.40
Rot. Bonds5

About 2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid

2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 27415665) has the molecular formula C19H15NO6S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID27415665
Molecular FormulaC19H15NO6S
Molecular Weight385.40 g/mol
Exact Mass385.06
IUPAC Name2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCc1cc(O)ccc1N1C(=O)S/C(=C/c2cccc(OCC(=O)O)c2)C1=O
InChIInChI=1S/C19H15NO6S/c1-11-7-13(21)5-6-15(11)20-18(24)16(27-19(20)25)9-12-3-2-4-14(8-12)26-10-17(22)23/h2-9,21H,10H2,1H3,(H,22,23)/b16-9+
InChIKeyZPQOKWPRROEPFT-CXUHLZMHSA-N
XLogP3.40
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411420
2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415629
(5Z)-3-(2,4-dimethylphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18839849
2-[3-[(E)-[3-(3,4-dichlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1327193
(5Z)-3-(4-hydroxyphenyl)-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18840264
2-[3-[(Z)-[3-(3-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2289591
2-[3-[(E)-[3-(4-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 43862455
2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411380
2-[3-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415478
2-[4-[(E)-[3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 27421446
2-[3-[(Z)-[2-(3,4-dimethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 7317956
(5Z)-5-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-(2,5-dimethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18839966

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 27415665) is 2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is Cc1cc(O)ccc1N1C(=O)S/C(=C/c2cccc(OCC(=O)O)c2)C1=O.
What is the InChIKey of 2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is ZPQOKWPRROEPFT-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H15NO6S/c1-11-7-13(21)5-6-15(11)20-18(24)16(27-19(20)25)9-12-3-2-4-14(8-12)26-10-17(22)23/h2-9,21H,10H2,1H3,(H,22,23)/b16-9+.
What are the key properties of 2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 385.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 27415665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).