2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

C21H18BrIN2O4S — CID 126358513

IUPAC2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
SMILESCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1Br
InChIInChI=1S/C21H18BrIN2O4S/c1-2-9-29-17-8-3-13(10-16(17)22)11-18-20(27)25(21(28)30-18)12-19(26)24-15-6-4-14(23)5-7-15/h3-8,10-11H,2,9,12H2,1H3,(H,24,26)/b18-11-
InChIKeyZENSYNLHYSLRDY-WQRHYEAKSA-N
MW601.26 g/mol
LogP5.52
Rot. Bonds7

About 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide

2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (PubChem CID 126358513) has the molecular formula C21H18BrIN2O4S and a molecular weight of 601.26 g/mol. Its IUPAC name is 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
PubChem CID126358513
Molecular FormulaC21H18BrIN2O4S
Molecular Weight601.26 g/mol
Exact Mass599.92
IUPAC Name2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
SMILESCCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1Br
InChIInChI=1S/C21H18BrIN2O4S/c1-2-9-29-17-8-3-13(10-16(17)22)11-18-20(27)25(21(28)30-18)12-19(26)24-15-6-4-14(23)5-7-15/h3-8,10-11H,2,9,12H2,1H3,(H,24,26)/b18-11-
InChIKeyZENSYNLHYSLRDY-WQRHYEAKSA-N
XLogP5.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.26
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126353631
methyl 2-[2-bromo-4-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126334145
2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 126275980
2-[(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1333395
2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 7029230
2-[(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126350295
N-(4-ethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126182836
2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126252482
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126103752
N-(3,5-dimethylphenyl)-2-[(5Z)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126357740
methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromophenoxy]acetate
CID 124664790
propyl 5-[[2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126164333

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?
The IUPAC name of 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide (CID 126358513) is 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?
The canonical SMILES for 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is CCCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1Br.
What is the InChIKey of 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?
The InChIKey is ZENSYNLHYSLRDY-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H18BrIN2O4S/c1-2-9-29-17-8-3-13(10-16(17)22)11-18-20(27)25(21(28)30-18)12-19(26)24-15-6-4-14(23)5-7-15/h3-8,10-11H,2,9,12H2,1H3,(H,24,26)/b18-11-.
What are the key properties of 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide?
2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide has a molecular weight of 601.26 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide is sourced from PubChem (CID 126358513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).