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

C27H23BrN2O4S — CID 126282385

IUPAC2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)C2=O)c1
InChIInChI=1S/C27H23BrN2O4S/c1-17-8-9-18(2)22(12-17)29-25(31)15-30-26(32)24(35-27(30)33)14-20-10-11-23(21(28)13-20)34-16-19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,29,31)/b24-14+
InChIKeyYXOZFYLZDBOJFT-ZVHZXABRSA-N
MW551.46 g/mol
LogP6.32
Rot. Bonds7

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

2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide (PubChem CID 126282385) has the molecular formula C27H23BrN2O4S and a molecular weight of 551.46 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
PubChem CID126282385
Molecular FormulaC27H23BrN2O4S
Molecular Weight551.46 g/mol
Exact Mass550.06
IUPAC Name2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
SMILESCc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)C2=O)c1
InChIInChI=1S/C27H23BrN2O4S/c1-17-8-9-18(2)22(12-17)29-25(31)15-30-26(32)24(35-27(30)33)14-20-10-11-23(21(28)13-20)34-16-19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,29,31)/b24-14+
InChIKeyYXOZFYLZDBOJFT-ZVHZXABRSA-N
XLogP6.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 126376965
2-[(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126349591
2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126243956
2-[(5E)-5-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126248278
N-(5-chloro-2-methylphenyl)-2-[(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126281418
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-[(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126281903
3-[[2-bromo-4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126251311
N-(2,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126188481
2-[5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 4579043
2-[(5E)-5-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 126259215
2-[(5E)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126241582

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide (CID 126282385) is 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide is Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccccc4)c(Br)c3)C2=O)c1.
What is the InChIKey of 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide?
The InChIKey is YXOZFYLZDBOJFT-ZVHZXABRSA-N. The full InChI is InChI=1S/C27H23BrN2O4S/c1-17-8-9-18(2)22(12-17)29-25(31)15-30-26(32)24(35-27(30)33)14-20-10-11-23(21(28)13-20)34-16-19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3,(H,29,31)/b24-14+.
What are the key properties of 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide?
2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide has a molecular weight of 551.46 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126282385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).