methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

C14H11Br2NO5S — CID 126078045

IUPACmethyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O
InChIInChI=1S/C14H11Br2NO5S/c1-6(13(20)22-2)17-12(19)10(23-14(17)21)4-7-3-8(15)5-9(16)11(7)18/h3-6,18H,1-2H3/b10-4+/t6-/m1/s1
InChIKeyPLYXKPVKHAHYQA-KIUQOZPWSA-N
MW465.12 g/mol
LogP3.52
Rot. Bonds3

About methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate

methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (PubChem CID 126078045) has the molecular formula C14H11Br2NO5S and a molecular weight of 465.12 g/mol. Its IUPAC name is methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
PubChem CID126078045
Molecular FormulaC14H11Br2NO5S
Molecular Weight465.12 g/mol
Exact Mass462.87
IUPAC Namemethyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O
InChIInChI=1S/C14H11Br2NO5S/c1-6(13(20)22-2)17-12(19)10(23-14(17)21)4-7-3-8(15)5-9(16)11(7)18/h3-6,18H,1-2H3/b10-4+/t6-/m1/s1
InChIKeyPLYXKPVKHAHYQA-KIUQOZPWSA-N
XLogP3.52
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.12
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 56687544
methyl (2R)-2-[(5E)-5-[(3-bromo-4-hydroxy-5-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126079890
methyl (2S)-2-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1308470
methyl (2R)-2-[(5E)-5-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126091879
ethyl (2R)-2-[(5E)-5-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1229383
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-[(5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126075764
methyl (2S)-2-[(5E)-5-[(4-methoxy-2-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210464
methyl (2S)-2-[(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126076856
methyl (2S)-2-[(5E)-5-[(2-hydroxy-3-iodo-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126070834
methyl (2R)-2-[(5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126108773
methyl (2S)-2-[(5E)-2,4-dioxo-5-[(1,2,5-trimethylpyrrol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126112692

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate (CID 126078045) is methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O.
What is the InChIKey of methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is PLYXKPVKHAHYQA-KIUQOZPWSA-N. The full InChI is InChI=1S/C14H11Br2NO5S/c1-6(13(20)22-2)17-12(19)10(23-14(17)21)4-7-3-8(15)5-9(16)11(7)18/h3-6,18H,1-2H3/b10-4+/t6-/m1/s1.
What are the key properties of methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate?
methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 465.12 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(5E)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 126078045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).