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

C23H21BrN2O4S — CID 126182929

IUPAC2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
SMILESC=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(CC)cc2)C1=O
InChIInChI=1S/C23H21BrN2O4S/c1-3-11-30-19-10-7-17(24)12-16(19)13-20-22(28)26(23(29)31-20)14-21(27)25-18-8-5-15(4-2)6-9-18/h3,5-10,12-13H,1,4,11,14H2,2H3,(H,25,27)/b20-13+
InChIKeyULRWZQUKLPEQDP-DEDYPNTBSA-N
MW501.40 g/mol
LogP5.25
Rot. Bonds8

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

2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 126182929) has the molecular formula C23H21BrN2O4S and a molecular weight of 501.40 g/mol. Its IUPAC name is 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
PubChem CID126182929
Molecular FormulaC23H21BrN2O4S
Molecular Weight501.40 g/mol
Exact Mass500.04
IUPAC Name2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
SMILESC=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(CC)cc2)C1=O
InChIInChI=1S/C23H21BrN2O4S/c1-3-11-30-19-10-7-17(24)12-16(19)13-20-22(28)26(23(29)31-20)14-21(27)25-18-8-5-15(4-2)6-9-18/h3,5-10,12-13H,1,4,11,14H2,2H3,(H,25,27)/b20-13+
InChIKeyULRWZQUKLPEQDP-DEDYPNTBSA-N
XLogP5.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.40
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-bromo-2-[(E)-[3-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126185001
2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 126282631
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126357177
2-[(5E)-5-[(2-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126185697
2-[(5E)-5-[[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126236787
methyl 2-[4-bromo-2-[(E)-[3-[2-(4-iodoanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126333731
4-[[4-bromo-2-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126109722
methyl 2-[4-bromo-2-[(E)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126181415
2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126189509
ethyl 2-[4-bromo-2-[(E)-[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126182260
2-[(5E)-5-[(5-bromo-2-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126172905
2-[(5E)-5-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide
CID 126180157

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide (CID 126182929) is 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)Nc2ccc(CC)cc2)C1=O.
What is the InChIKey of 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is ULRWZQUKLPEQDP-DEDYPNTBSA-N. The full InChI is InChI=1S/C23H21BrN2O4S/c1-3-11-30-19-10-7-17(24)12-16(19)13-20-22(28)26(23(29)31-20)14-21(27)25-18-8-5-15(4-2)6-9-18/h3,5-10,12-13H,1,4,11,14H2,2H3,(H,25,27)/b20-13+.
What are the key properties of 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide?
2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 501.40 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126182929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).