ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C19H18BrNO6S — CID 126050833

IUPACethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESC#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC
InChIInChI=1S/C19H18BrNO6S/c1-4-7-27-15-10-13(20)12(8-14(15)25-5-2)9-16-18(23)21(19(24)28-16)11-17(22)26-6-3/h1,8-10H,5-7,11H2,2-3H3/b16-9+
InChIKeyBYFURVXHPUHDNF-CXUHLZMHSA-N
MW468.33 g/mol
LogP3.46
Rot. Bonds8

About ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 126050833) has the molecular formula C19H18BrNO6S and a molecular weight of 468.33 g/mol. Its IUPAC name is ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID126050833
Molecular FormulaC19H18BrNO6S
Molecular Weight468.33 g/mol
Exact Mass467.00
IUPAC Nameethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESC#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC
InChIInChI=1S/C19H18BrNO6S/c1-4-7-27-15-10-13(20)12(8-14(15)25-5-2)9-16-18(23)21(19(24)28-16)11-17(22)26-6-3/h1,8-10H,5-7,11H2,2-3H3/b16-9+
InChIKeyBYFURVXHPUHDNF-CXUHLZMHSA-N
XLogP3.46
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 53.46
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126045255
2-[(5E)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126129555
ethyl 2-[(5E)-5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126054580
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
5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3875145
ethyl 2-[(5E)-5-[(3-iodo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126051244
methyl 2-[5-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3471441
(5Z)-5-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 126379414
2-[(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130785
ethyl 2-[(5E)-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 124641383
propan-2-yl 2-[(5E)-5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126095718
ethyl 2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 126229257

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 126050833) is ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC.
What is the InChIKey of ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is BYFURVXHPUHDNF-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H18BrNO6S/c1-4-7-27-15-10-13(20)12(8-14(15)25-5-2)9-16-18(23)21(19(24)28-16)11-17(22)26-6-3/h1,8-10H,5-7,11H2,2-3H3/b16-9+.
What are the key properties of ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 468.33 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5E)-5-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 126050833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).