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

C22H19BrN2O5S — CID 126252482

IUPAC2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESC=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1Br
InChIInChI=1S/C22H19BrN2O5S/c1-3-10-30-18-9-4-14(11-17(18)23)12-19-21(27)25(22(28)31-19)13-20(26)24-15-5-7-16(29-2)8-6-15/h3-9,11-12H,1,10,13H2,2H3,(H,24,26)/b19-12+
InChIKeyAPNDKDPPAUHNSY-XDHOZWIPSA-N
MW503.37 g/mol
LogP4.70
Rot. Bonds8

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

2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 126252482) has the molecular formula C22H19BrN2O5S and a molecular weight of 503.37 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID126252482
Molecular FormulaC22H19BrN2O5S
Molecular Weight503.37 g/mol
Exact Mass502.02
IUPAC Name2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
SMILESC=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1Br
InChIInChI=1S/C22H19BrN2O5S/c1-3-10-30-18-9-4-14(11-17(18)23)12-19-21(27)25(22(28)31-19)13-20(26)24-15-5-7-16(29-2)8-6-15/h3-9,11-12H,1,10,13H2,2H3,(H,24,26)/b19-12+
InChIKeyAPNDKDPPAUHNSY-XDHOZWIPSA-N
XLogP4.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 54.70
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-[(5Z)-5-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126257064
2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126165185
2-[(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126241322
2-[(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126170236
methyl 2-[(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2174760
N-(4-ethoxyphenyl)-2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126157670
2-[(5E)-5-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126246483
2-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 126188772
2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 16632113
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide (CID 126252482) is 2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1Br.
What is the InChIKey of 2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is APNDKDPPAUHNSY-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H19BrN2O5S/c1-3-10-30-18-9-4-14(11-17(18)23)12-19-21(27)25(22(28)31-19)13-20(26)24-15-5-7-16(29-2)8-6-15/h3-9,11-12H,1,10,13H2,2H3,(H,24,26)/b19-12+.
What are the key properties of 2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide?
2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 503.37 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126252482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).