methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C19H22N2O6S — CID 126220620

IUPACmethyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCN(CC)C(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O
InChIInChI=1S/C19H22N2O6S/c1-4-20(5-2)16(22)11-21-18(24)15(28-19(21)25)10-13-6-8-14(9-7-13)27-12-17(23)26-3/h6-10H,4-5,11-12H2,1-3H3/b15-10-
InChIKeyXJTNRSTXQYQEMI-GDNBJRDFSA-N
MW406.46 g/mol
LogP2.14
Rot. Bonds8

About methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 126220620) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID126220620
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Namemethyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCCN(CC)C(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O
InChIInChI=1S/C19H22N2O6S/c1-4-20(5-2)16(22)11-21-18(24)15(28-19(21)25)10-13-6-8-14(9-7-13)27-12-17(23)26-3/h6-10H,4-5,11-12H2,1-3H3/b15-10-
InChIKeyXJTNRSTXQYQEMI-GDNBJRDFSA-N
XLogP2.14
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

N,N-diethyl-2-[(5Z)-5-[[4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126222803
methyl 2-[4-[[3-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 2909766
methyl 2-[(5E)-2,4-dioxo-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 6377667
methyl 2-[(5Z)-5-[[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2174628
methyl 2-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 34310185
methyl 2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 44615946
2-[(5Z)-5-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
CID 126220945
ethyl 2-[4-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126352240
2-[(5E)-5-[[4-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 21380255
ethyl 2-[(5E)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124640937
methyl 2-[(5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1311782
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 126220620) is methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is CCN(CC)C(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is XJTNRSTXQYQEMI-GDNBJRDFSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-4-20(5-2)16(22)11-21-18(24)15(28-19(21)25)10-13-6-8-14(9-7-13)27-12-17(23)26-3/h6-10H,4-5,11-12H2,1-3H3/b15-10-.
What are the key properties of methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 406.46 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(Z)-[3-[2-(diethylamino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126220620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).