2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide

C23H19BrN2O4S — CID 2290477

IUPAC2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESC#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1Br
InChIInChI=1S/C23H19BrN2O4S/c1-4-9-30-19-8-6-16(11-18(19)24)12-20-22(28)26(23(29)31-20)13-21(27)25-17-7-5-14(2)15(3)10-17/h1,5-8,10-12H,9,13H2,2-3H3,(H,25,27)/b20-12+
InChIKeyXQBIDDLNZFLGRL-UDWIEESQSA-N
MW499.39 g/mol
LogP4.75
Rot. Bonds6

About 2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide

2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 2290477) has the molecular formula C23H19BrN2O4S and a molecular weight of 499.39 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID2290477
Molecular FormulaC23H19BrN2O4S
Molecular Weight499.39 g/mol
Exact Mass498.02
IUPAC Name2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
SMILESC#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1Br
InChIInChI=1S/C23H19BrN2O4S/c1-4-9-30-19-8-6-16(11-18(19)24)12-20-22(28)26(23(29)31-20)13-21(27)25-17-7-5-14(2)15(3)10-17/h1,5-8,10-12H,9,13H2,2-3H3,(H,25,27)/b20-12+
InChIKeyXQBIDDLNZFLGRL-UDWIEESQSA-N
XLogP4.75
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3,4-dimethylphenyl)-2-[(5Z)-2,4-dioxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 2269234
2-[(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126350295
2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126277722
2-[(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1333395
N-(3,4-dimethylphenyl)-2-[(5E)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165610
2-[(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126358513
2-[(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 126160396
N-(4-ethoxyphenyl)-2-[5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4169878
2-[2-bromo-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 7029230
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
N-(2,4-dimethylphenyl)-2-[(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126186499
2-[(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 126170627

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide (CID 2290477) is 2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide is C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(C)c3)C2=O)cc1Br.
What is the InChIKey of 2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is XQBIDDLNZFLGRL-UDWIEESQSA-N. The full InChI is InChI=1S/C23H19BrN2O4S/c1-4-9-30-19-8-6-16(11-18(19)24)12-20-22(28)26(23(29)31-20)13-21(27)25-17-7-5-14(2)15(3)10-17/h1,5-8,10-12H,9,13H2,2-3H3,(H,25,27)/b20-12+.
What are the key properties of 2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide?
2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 499.39 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 2290477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).