methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C18H18BrNO7S — CID 2939899

IUPACmethyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)COc1ccc(C=C2SC(=O)N(C(C)C(=O)OC)C2=O)cc1Br
InChIInChI=1S/C18H18BrNO7S/c1-4-26-15(21)9-27-13-6-5-11(7-12(13)19)8-14-16(22)20(18(24)28-14)10(2)17(23)25-3/h5-8,10H,4,9H2,1-3H3
InChIKeyOACVFGJKMODUGB-UHFFFAOYSA-N
MW472.31 g/mol
LogP2.99
Rot. Bonds7

About methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 2939899) has the molecular formula C18H18BrNO7S and a molecular weight of 472.31 g/mol. Its IUPAC name is methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID2939899
Molecular FormulaC18H18BrNO7S
Molecular Weight472.31 g/mol
Exact Mass471.00
IUPAC Namemethyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCCOC(=O)COc1ccc(C=C2SC(=O)N(C(C)C(=O)OC)C2=O)cc1Br
InChIInChI=1S/C18H18BrNO7S/c1-4-26-15(21)9-27-13-6-5-11(7-12(13)19)8-14-16(22)20(18(24)28-14)10(2)17(23)25-3/h5-8,10H,4,9H2,1-3H3
InChIKeyOACVFGJKMODUGB-UHFFFAOYSA-N
XLogP2.99
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-[2-bromo-4-[(E)-[3-[(2R)-1-methoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126074130
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
methyl (2S)-2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126097680
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
methyl (2R)-2-[(5E)-5-[[3,5-dichloro-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126082042
methyl (2S)-2-[(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210168
methyl (2S)-2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210412
ethyl (2R)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017407
ethyl (2S)-2-[(5E)-5-[[3-bromo-4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126017406
ethyl 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126071487
methyl (2S)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210014
methyl (2R)-2-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210458

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 2939899) is methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is CCOC(=O)COc1ccc(C=C2SC(=O)N(C(C)C(=O)OC)C2=O)cc1Br.
What is the InChIKey of methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is OACVFGJKMODUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO7S/c1-4-26-15(21)9-27-13-6-5-11(7-12(13)19)8-14-16(22)20(18(24)28-14)10(2)17(23)25-3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 472.31 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 2939899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).