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

C19H15NO6S — CID 27411380

IUPAC2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1cccc(N2C(=O)S/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)c1
InChIInChI=1S/C19H15NO6S/c1-25-15-4-2-3-13(10-15)20-18(23)16(27-19(20)24)9-12-5-7-14(8-6-12)26-11-17(21)22/h2-10H,11H2,1H3,(H,21,22)/b16-9+
InChIKeyGFBPGXJSSWLNFV-CXUHLZMHSA-N
MW385.40 g/mol
LogP3.40
Rot. Bonds6

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

2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 27411380) has the molecular formula C19H15NO6S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
PubChem CID27411380
Molecular FormulaC19H15NO6S
Molecular Weight385.40 g/mol
Exact Mass385.06
IUPAC Name2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILESCOc1cccc(N2C(=O)S/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)c1
InChIInChI=1S/C19H15NO6S/c1-25-15-4-2-3-13(10-15)20-18(23)16(27-19(20)24)9-12-5-7-14(8-6-12)26-11-17(21)22/h2-10H,11H2,1H3,(H,21,22)/b16-9+
InChIKeyGFBPGXJSSWLNFV-CXUHLZMHSA-N
XLogP3.40
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
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-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27415629
2-[4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231608
(5Z)-3-(3-chlorophenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1284073
3-[4-[(E)-[3-(3-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413417
(5Z)-5-[(3-chlorophenyl)methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837319
2-[3-[(E)-[3-(3,4-dichlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1327193
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-(3-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837276
2-[4-[(E)-[3-(3,4-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27420973
(5Z)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18837372
2-[4-[(E)-[3-(2-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411394
2-[4-[(E)-[3-(4-hydroxy-2-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 27411420
(5Z)-5-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1361821

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 27411380) is 2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is COc1cccc(N2C(=O)S/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)c1.
What is the InChIKey of 2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is GFBPGXJSSWLNFV-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H15NO6S/c1-25-15-4-2-3-13(10-15)20-18(23)16(27-19(20)24)9-12-5-7-14(8-6-12)26-11-17(21)22/h2-10H,11H2,1H3,(H,21,22)/b16-9+.
What are the key properties of 2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[3-(3-methoxyphenyl)-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, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 27411380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).