2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C24H23BrN2O5S — CID 126108919

IUPAC2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESC=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O
InChIInChI=1S/C24H23BrN2O5S/c1-4-10-27-23(29)20(33-24(27)30)13-16-11-18(25)22(19(12-16)31-5-2)32-14-21(28)26-17-8-6-15(3)7-9-17/h4,6-9,11-13H,1,5,10,14H2,2-3H3,(H,26,28)/b20-13+
InChIKeyYUCPVUGGMYMDOT-DEDYPNTBSA-N
MW531.43 g/mol
LogP5.40
Rot. Bonds9

About 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126108919) has the molecular formula C24H23BrN2O5S and a molecular weight of 531.43 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID126108919
Molecular FormulaC24H23BrN2O5S
Molecular Weight531.43 g/mol
Exact Mass530.05
IUPAC Name2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESC=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O
InChIInChI=1S/C24H23BrN2O5S/c1-4-10-27-23(29)20(33-24(27)30)13-16-11-18(25)22(19(12-16)31-5-2)32-14-21(28)26-17-8-6-15(3)7-9-17/h4,6-9,11-13H,1,5,10,14H2,2-3H3,(H,26,28)/b20-13+
InChIKeyYUCPVUGGMYMDOT-DEDYPNTBSA-N
XLogP5.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.43
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 4580381
2-[2-bromo-6-ethoxy-4-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126237924
2-[2-bromo-6-ethoxy-4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126380618
2-[(5E)-5-[[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126103126
2-[(5E)-5-[[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126244724
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126073511
2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126176629
2-[(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126156833
2-[2-bromo-6-ethoxy-4-[(E)-(4-oxo-3-propan-2-yl-2-propan-2-ylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126218670
2-[(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1333395
3-[[2-bromo-6-ethoxy-4-[(Z)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 6184775
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 6614570

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126108919) is 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O.
What is the InChIKey of 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is YUCPVUGGMYMDOT-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H23BrN2O5S/c1-4-10-27-23(29)20(33-24(27)30)13-16-11-18(25)22(19(12-16)31-5-2)32-14-21(28)26-17-8-6-15(3)7-9-17/h4,6-9,11-13H,1,5,10,14H2,2-3H3,(H,26,28)/b20-13+.
What are the key properties of 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 531.43 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-(2,4-dioxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126108919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).