methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

C20H15BrClNO5S — CID 124663754

IUPACmethyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br
InChIInChI=1S/C20H15BrClNO5S/c1-27-18(24)11-28-16-7-4-13(8-15(16)21)9-17-19(25)23(20(26)29-17)10-12-2-5-14(22)6-3-12/h2-9H,10-11H2,1H3/b17-9+
InChIKeyXVGIXELAFHLYFI-RQZCQDPDSA-N
MW496.77 g/mol
LogP4.89
Rot. Bonds6

About methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (PubChem CID 124663754) has the molecular formula C20H15BrClNO5S and a molecular weight of 496.77 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
PubChem CID124663754
Molecular FormulaC20H15BrClNO5S
Molecular Weight496.77 g/mol
Exact Mass494.95
IUPAC Namemethyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br
InChIInChI=1S/C20H15BrClNO5S/c1-27-18(24)11-28-16-7-4-13(8-15(16)21)9-17-19(25)23(20(26)29-17)10-12-2-5-14(22)6-3-12/h2-9H,10-11H2,1H3/b17-9+
InChIKeyXVGIXELAFHLYFI-RQZCQDPDSA-N
XLogP4.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.77
LogP ≤ 54.89
H-Bond Donors ≤ 50
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

methyl 2-[2-bromo-4-[(E)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126226398
methyl 2-[2-bromo-4-[(E)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126218696
methyl 2-[2-chloro-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126242314
2-[2-bromo-4-[(Z)-[3-(2-methoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 2177902
methyl 2-[2-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126141735
methyl 2-[2-ethoxy-4-[(E)-[3-[(4-iodophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 124642537
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2,6-dichlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666212
2-[4-[[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 5227211
2-[4-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 6307197
methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate
CID 124664790
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 124663485
methyl 2-[2-bromo-4-[(Z)-[3-(2,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126354043

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate (CID 124663754) is methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is COC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br.
What is the InChIKey of methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
The InChIKey is XVGIXELAFHLYFI-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H15BrClNO5S/c1-27-18(24)11-28-16-7-4-13(8-15(16)21)9-17-19(25)23(20(26)29-17)10-12-2-5-14(22)6-3-12/h2-9H,10-11H2,1H3/b17-9+.
What are the key properties of methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate has a molecular weight of 496.77 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 124663754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).