2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide

C19H13BrN2O5S — CID 126357923

IUPAC2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)Nc1ccccc1Br
InChIInChI=1S/C19H13BrN2O5S/c20-12-3-1-2-4-13(12)21-17(23)9-22-18(24)16(28-19(22)25)8-11-5-6-14-15(7-11)27-10-26-14/h1-8H,9-10H2,(H,21,23)/b16-8+
InChIKeyWZFVRQDYQXQLEL-LZYBPNLTSA-N
MW461.29 g/mol
LogP3.85
Rot. Bonds4

About 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide

2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide (PubChem CID 126357923) has the molecular formula C19H13BrN2O5S and a molecular weight of 461.29 g/mol. Its IUPAC name is 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
PubChem CID126357923
Molecular FormulaC19H13BrN2O5S
Molecular Weight461.29 g/mol
Exact Mass459.97
IUPAC Name2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)Nc1ccccc1Br
InChIInChI=1S/C19H13BrN2O5S/c20-12-3-1-2-4-13(12)21-17(23)9-22-18(24)16(28-19(22)25)8-11-5-6-14-15(7-11)27-10-26-14/h1-8H,9-10H2,(H,21,23)/b16-8+
InChIKeyWZFVRQDYQXQLEL-LZYBPNLTSA-N
XLogP3.85
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 53.85
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

2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126239754
N-(2-bromophenyl)-2-[(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126351717
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126165347
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126350347
2-[(5Z)-5-[(4-bromo-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126356304
N-(2-bromophenyl)-2-[(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 175433666
(5Z)-3-(anilinomethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5374584
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 126167529
N-(2-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126355201
N-(2-bromophenyl)-2-[(5Z)-5-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126336423
N-(1,3-benzodioxol-5-yl)-2-[(5E)-2,4-dioxo-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126163618
2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3R,4S)-4-hydroxythiolan-3-yl]acetamide
CID 94545324

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide?
The IUPAC name of 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide (CID 126357923) is 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide is O=C(CN1C(=O)S/C(=C/c2ccc3c(c2)OCO3)C1=O)Nc1ccccc1Br.
What is the InChIKey of 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide?
The InChIKey is WZFVRQDYQXQLEL-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H13BrN2O5S/c20-12-3-1-2-4-13(12)21-17(23)9-22-18(24)16(28-19(22)25)8-11-5-6-14-15(7-11)27-10-26-14/h1-8H,9-10H2,(H,21,23)/b16-8+.
What are the key properties of 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide?
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide has a molecular weight of 461.29 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide is sourced from PubChem (CID 126357923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).