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

C19H15NO6S — CID 27411420

IUPAC2-[4-[(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/c2ccc(OCC(=O)O)cc2)C1=O
InChIInChI=1S/C19H15NO6S/c1-11-8-13(21)4-7-15(11)20-18(24)16(27-19(20)25)9-12-2-5-14(6-3-12)26-10-17(22)23/h2-9,21H,10H2,1H3,(H,22,23)/b16-9+
InChIKeyJCAIJTALDLLKGD-CXUHLZMHSA-N
MW385.40 g/mol
LogP3.40
Rot. Bonds5

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

2-[4-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 27411420) has the molecular formula C19H15NO6S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID27411420
Molecular FormulaC19H15NO6S
Molecular Weight385.40 g/mol
Exact Mass385.06
IUPAC Name2-[4-[(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/c2ccc(OCC(=O)O)cc2)C1=O
InChIInChI=1S/C19H15NO6S/c1-11-8-13(21)4-7-15(11)20-18(24)16(27-19(20)25)9-12-2-5-14(6-3-12)26-10-17(22)23/h2-9,21H,10H2,1H3,(H,22,23)/b16-9+
InChIKeyJCAIJTALDLLKGD-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-[3-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415665
2-[4-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411394
2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411380
3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413417
2-[4-[(E)-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126166364
2-[4-[[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 3386126
2-[4-[(E)-[3-[(4-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411362
2-[4-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126262012
2-[3-[(E)-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415629
2-[4-[(E)-[3-(2,3-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetic acid
CID 27421446
(5Z)-3-(2,3-dimethylphenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18839823
2-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 3411571

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 27411420) is 2-[4-[(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-[4-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(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/c2ccc(OCC(=O)O)cc2)C1=O.
What is the InChIKey of 2-[4-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is JCAIJTALDLLKGD-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H15NO6S/c1-11-8-13(21)4-7-15(11)20-18(24)16(27-19(20)25)9-12-2-5-14(6-3-12)26-10-17(22)23/h2-9,21H,10H2,1H3,(H,22,23)/b16-9+.
What are the key properties of 2-[4-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[4-[(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-[4-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 27411420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).