N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C22H19Br2ClN2O5S — CID 126211657

IUPACN-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCC
InChIInChI=1S/C22H19Br2ClN2O5S/c1-3-31-17-8-12(7-15(24)20(17)32-4-2)9-18-21(29)27(22(30)33-18)11-19(28)26-13-5-6-14(23)16(25)10-13/h5-10H,3-4,11H2,1-2H3,(H,26,28)/b18-9+
InChIKeyQKDZFSYKSYBGLU-GIJQJNRQSA-N
MW618.73 g/mol
LogP6.34
Rot. Bonds8

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

N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126211657) has the molecular formula C22H19Br2ClN2O5S and a molecular weight of 618.73 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID126211657
Molecular FormulaC22H19Br2ClN2O5S
Molecular Weight618.73 g/mol
Exact Mass615.91
IUPAC NameN-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCC
InChIInChI=1S/C22H19Br2ClN2O5S/c1-3-31-17-8-12(7-15(24)20(17)32-4-2)9-18-21(29)27(22(30)33-18)11-19(28)26-13-5-6-14(23)16(25)10-13/h5-10H,3-4,11H2,1-2H3,(H,26,28)/b18-9+
InChIKeyQKDZFSYKSYBGLU-GIJQJNRQSA-N
XLogP6.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126206002
2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126176629
N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126203701
N-(4-bromo-3-chlorophenyl)-2-[(5Z)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126204600
methyl 2-[4-[(E)-[3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126201279
methyl 2-[2-bromo-4-[(Z)-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126233521
2-[(5E)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 126224660
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
N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126209983
2-[(5Z)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-chlorophenyl)acetamide
CID 126163723
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-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126167746

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126211657) is N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc(Br)c1OCC.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is QKDZFSYKSYBGLU-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H19Br2ClN2O5S/c1-3-31-17-8-12(7-15(24)20(17)32-4-2)9-18-21(29)27(22(30)33-18)11-19(28)26-13-5-6-14(23)16(25)10-13/h5-10H,3-4,11H2,1-2H3,(H,26,28)/b18-9+.
What are the key properties of N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 618.73 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126211657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).