2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

C21H16N2O6S — CID 126142388

IUPAC2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C21H16N2O6S/c1-28-17-8-13(9-18-20(26)23(11-19(24)25)21(27)30-18)6-7-16(17)29-12-15-5-3-2-4-14(15)10-22/h2-9H,11-12H2,1H3,(H,24,25)/b18-9+
InChIKeyRVQWMZVEBOHILN-GIJQJNRQSA-N
MW424.43 g/mol
LogP3.27
Rot. Bonds7

About 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid

2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 126142388) has the molecular formula C21H16N2O6S and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID126142388
Molecular FormulaC21H16N2O6S
Molecular Weight424.43 g/mol
Exact Mass424.07
IUPAC Name2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCOc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C21H16N2O6S/c1-28-17-8-13(9-18-20(26)23(11-19(24)25)21(27)30-18)6-7-16(17)29-12-15-5-3-2-4-14(15)10-22/h2-9H,11-12H2,1H3,(H,24,25)/b18-9+
InChIKeyRVQWMZVEBOHILN-GIJQJNRQSA-N
XLogP3.27
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-methoxy-4-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126281934
2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 126279347
methyl 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124642327
2-[[4-[(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 73369944
2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126163854
2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126151439
2-[[4-[(3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 3975664
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126233181
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
ethyl 2-chloro-5-[[2-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126166946
4-[[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6532308
2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126231888

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid (CID 126142388) is 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is RVQWMZVEBOHILN-GIJQJNRQSA-N. The full InChI is InChI=1S/C21H16N2O6S/c1-28-17-8-13(9-18-20(26)23(11-19(24)25)21(27)30-18)6-7-16(17)29-12-15-5-3-2-4-14(15)10-22/h2-9H,11-12H2,1H3,(H,24,25)/b18-9+.
What are the key properties of 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 424.43 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 126142388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).