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

C15H14BrNO6S — CID 2929180

IUPACmethyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)SC(=Cc2cc(Br)c(OC)c(OC)c2)C1=O
InChIInChI=1S/C15H14BrNO6S/c1-21-10-5-8(4-9(16)13(10)23-3)6-11-14(19)17(15(20)24-11)7-12(18)22-2/h4-6H,7H2,1-3H3
InChIKeyVEWFQWYDBCUCBZ-UHFFFAOYSA-N
MW416.25 g/mol
LogP2.68
Rot. Bonds5

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

methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 2929180) has the molecular formula C15H14BrNO6S and a molecular weight of 416.25 g/mol. Its IUPAC name is methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
PubChem CID2929180
Molecular FormulaC15H14BrNO6S
Molecular Weight416.25 g/mol
Exact Mass414.97
IUPAC Namemethyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)CN1C(=O)SC(=Cc2cc(Br)c(OC)c(OC)c2)C1=O
InChIInChI=1S/C15H14BrNO6S/c1-21-10-5-8(4-9(16)13(10)23-3)6-11-14(19)17(15(20)24-11)7-12(18)22-2/h4-6H,7H2,1-3H3
InChIKeyVEWFQWYDBCUCBZ-UHFFFAOYSA-N
XLogP2.68
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 52.68
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

methyl 2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1317998
methyl 2-[(5E)-5-[[3-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1235625
methyl 2-[(5Z)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1235666
methyl 2-[5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2930361
2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 126160396
methyl 2-[5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3942829
2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 126175704
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
CID 126220746
methyl 2-[(5Z)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1367694
2-[(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126139272
methyl 2-[(5E)-5-[(3-bromo-5-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177954
tert-butyl 2-[5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3470945

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate (CID 2929180) is methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is COC(=O)CN1C(=O)SC(=Cc2cc(Br)c(OC)c(OC)c2)C1=O.
What is the InChIKey of methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is VEWFQWYDBCUCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO6S/c1-21-10-5-8(4-9(16)13(10)23-3)6-11-14(19)17(15(20)24-11)7-12(18)22-2/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 416.25 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 2929180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).