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

C18H20BrNO6S — CID 126229257

IUPACethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
SMILESCCCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OCC)cc2Br)C1=O
InChIInChI=1S/C18H20BrNO6S/c1-4-6-20-17(22)15(27-18(20)23)8-11-7-13(24-3)14(9-12(11)19)26-10-16(21)25-5-2/h7-9H,4-6,10H2,1-3H3/b15-8+
InChIKeyYRKNXPYIXYBATO-OVCLIPMQSA-N
MW458.33 g/mol
LogP3.85
Rot. Bonds8

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

ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate (PubChem CID 126229257) has the molecular formula C18H20BrNO6S and a molecular weight of 458.33 g/mol. Its IUPAC name is ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
PubChem CID126229257
Molecular FormulaC18H20BrNO6S
Molecular Weight458.33 g/mol
Exact Mass457.02
IUPAC Nameethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
SMILESCCCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OCC)cc2Br)C1=O
InChIInChI=1S/C18H20BrNO6S/c1-4-6-20-17(22)15(27-18(20)23)8-11-7-13(24-3)14(9-12(11)19)26-10-16(21)25-5-2/h7-9H,4-6,10H2,1-3H3/b15-8+
InChIKeyYRKNXPYIXYBATO-OVCLIPMQSA-N
XLogP3.85
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 53.85
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'}

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Related Compounds

ethyl 2-[5-bromo-2-methoxy-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126252837
methyl 2-[5-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3471441
ethyl 2-[5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1320208
methyl 2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 126102965
ethyl 2-[5-bromo-2-methoxy-4-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 3875033
2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 126252972
2-[5-bromo-2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126138110
ethyl (2S)-2-[(5E)-5-[[2-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126023788
(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126249063
(5E)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126237939
[(2R)-butan-2-yl] 2-[(5E)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126212070
[(2S)-butan-2-yl] 2-[(5E)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126212069

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate (CID 126229257) is ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate is CCCN1C(=O)S/C(=C/c2cc(OC)c(OCC(=O)OCC)cc2Br)C1=O.
What is the InChIKey of ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate?
The InChIKey is YRKNXPYIXYBATO-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H20BrNO6S/c1-4-6-20-17(22)15(27-18(20)23)8-11-7-13(24-3)14(9-12(11)19)26-10-16(21)25-5-2/h7-9H,4-6,10H2,1-3H3/b15-8+.
What are the key properties of ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate?
ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate has a molecular weight of 458.33 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate is sourced from PubChem (CID 126229257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).