methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

C14H12BrNO6S — CID 7279364

IUPACmethyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(O)cc2Br)C1=O
InChIInChI=1S/C14H12BrNO6S/c1-21-10-3-7(8(15)5-9(10)17)4-11-13(19)16(14(20)23-11)6-12(18)22-2/h3-5,17H,6H2,1-2H3/b11-4+
InChIKeyPMYMKMGBOVIZNX-NYYWCZLTSA-N
MW402.22 g/mol
LogP2.37
Rot. Bonds4

About methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate

methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 7279364) has the molecular formula C14H12BrNO6S and a molecular weight of 402.22 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID7279364
Molecular FormulaC14H12BrNO6S
Molecular Weight402.22 g/mol
Exact Mass400.96
IUPAC Namemethyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(O)cc2Br)C1=O
InChIInChI=1S/C14H12BrNO6S/c1-21-10-3-7(8(15)5-9(10)17)4-11-13(19)16(14(20)23-11)6-12(18)22-2/h3-5,17H,6H2,1-2H3/b11-4+
InChIKeyPMYMKMGBOVIZNX-NYYWCZLTSA-N
XLogP2.37
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 52.37
H-Bond Donors ≤ 51
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

2-[(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126345369
2-[5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,6-dimethylphenyl)acetamide
CID 1229504
methyl 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2930361
methyl 2-[5-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3471441
5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2904531
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
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126027543
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126137588
methyl 2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1317998
methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2929180
[(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 methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 7279364) is methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)S/C(=C/c2cc(OC)c(O)cc2Br)C1=O.
What is the InChIKey of methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is PMYMKMGBOVIZNX-NYYWCZLTSA-N. The full InChI is InChI=1S/C14H12BrNO6S/c1-21-10-3-7(8(15)5-9(10)17)4-11-13(19)16(14(20)23-11)6-12(18)22-2/h3-5,17H,6H2,1-2H3/b11-4+.
What are the key properties of methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 402.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 7279364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).