ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate

C21H18BrNO5S — CID 124663671

IUPACethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H18BrNO5S/c1-2-27-19(24)13-28-17-9-8-16(22)10-15(17)11-18-20(25)23(21(26)29-18)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3/b18-11+
InChIKeyUWNHNLCZYYUOSH-WOJGMQOQSA-N
MW476.35 g/mol
LogP4.63
Rot. Bonds7

About ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate

ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate (PubChem CID 124663671) has the molecular formula C21H18BrNO5S and a molecular weight of 476.35 g/mol. Its IUPAC name is ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate
PubChem CID124663671
Molecular FormulaC21H18BrNO5S
Molecular Weight476.35 g/mol
Exact Mass475.01
IUPAC Nameethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H18BrNO5S/c1-2-27-19(24)13-28-17-9-8-16(22)10-15(17)11-18-20(25)23(21(26)29-18)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3/b18-11+
InChIKeyUWNHNLCZYYUOSH-WOJGMQOQSA-N
XLogP4.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.63
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'}

Analyze ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-bromo-2-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126167641
ethyl 2-[4-bromo-2-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 2189982
2-[2-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetic acid
CID 2205743
ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126230897
ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126182260
ethyl 2-[4-bromo-2-[(E)-[3-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126169687
5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4147450
ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126212750
ethyl 2-[4-bromo-2-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126241939
2-[4-bromo-2-[[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 3643565
2-[4-bromo-2-[[3-[(2-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1344029
(5Z)-3-benzyl-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1343690

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate?
The IUPAC name of ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate (CID 124663671) is ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate?
The InChIKey is UWNHNLCZYYUOSH-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H18BrNO5S/c1-2-27-19(24)13-28-17-9-8-16(22)10-15(17)11-18-20(25)23(21(26)29-18)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3/b18-11+.
What are the key properties of ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate?
ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate has a molecular weight of 476.35 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-4-bromophenoxy]acetate is sourced from PubChem (CID 124663671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).