ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate

C18H20BrNO6S — CID 126030015

IUPACethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1OC
InChIInChI=1S/C18H20BrNO6S/c1-5-25-15(21)9-26-16-12(19)6-11(7-13(16)24-4)8-14-17(22)20(10(2)3)18(23)27-14/h6-8,10H,5,9H2,1-4H3/b14-8+
InChIKeyMPATYXFYMFCYQW-RIYZIHGNSA-N
MW458.33 g/mol
LogP3.84
Rot. Bonds7

About ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate

ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate (PubChem CID 126030015) has the molecular formula C18H20BrNO6S and a molecular weight of 458.33 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate
PubChem CID126030015
Molecular FormulaC18H20BrNO6S
Molecular Weight458.33 g/mol
Exact Mass457.02
IUPAC Nameethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1OC
InChIInChI=1S/C18H20BrNO6S/c1-5-25-15(21)9-26-16-12(19)6-11(7-13(16)24-4)8-14-17(22)20(10(2)3)18(23)27-14/h6-8,10H,5,9H2,1-4H3/b14-8+
InChIKeyMPATYXFYMFCYQW-RIYZIHGNSA-N
XLogP3.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 53.84
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 ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate with MolForge

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Related Compounds

methyl (2S)-2-[(5E)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075042
ethyl (2R)-2-[(5E)-5-[[3-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126020117
ethyl (2R)-2-[(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1209637
methyl (2S)-2-[(5E)-5-[[3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075331
ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 22305064
(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126064821
ethyl (2S)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126020763
methyl (2R)-2-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210458
2-[2-bromo-6-ethoxy-4-[(E)-[3-[(2S)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126079807
(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126028915
ethyl 2-[2-bromo-4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 126203623
ethyl 2-[(5Z)-5-[[3-bromo-5-chloro-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6529071

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate (CID 126030015) is ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1OC.
What is the InChIKey of ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate?
The InChIKey is MPATYXFYMFCYQW-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H20BrNO6S/c1-5-25-15(21)9-26-16-12(19)6-11(7-13(16)24-4)8-14-17(22)20(10(2)3)18(23)27-14/h6-8,10H,5,9H2,1-4H3/b14-8+.
What are the key properties of ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate?
ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate has a molecular weight of 458.33 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126030015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).