2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide

C19H14BrClN2O4S — CID 126186589

IUPAC2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)cc1Cl
InChIInChI=1S/C19H14BrClN2O4S/c1-10-2-4-12(8-14(10)21)22-17(25)9-23-18(26)16(28-19(23)27)7-11-3-5-15(24)13(20)6-11/h2-8,24H,9H2,1H3,(H,22,25)/b16-7+
InChIKeyWHVUPRSFGNXYPH-FRKPEAEDSA-N
MW481.76 g/mol
LogP4.79
Rot. Bonds4

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

2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 126186589) has the molecular formula C19H14BrClN2O4S and a molecular weight of 481.76 g/mol. Its IUPAC name is 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID126186589
Molecular FormulaC19H14BrClN2O4S
Molecular Weight481.76 g/mol
Exact Mass479.95
IUPAC Name2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)cc1Cl
InChIInChI=1S/C19H14BrClN2O4S/c1-10-2-4-12(8-14(10)21)22-17(25)9-23-18(26)16(28-19(23)27)7-11-3-5-15(24)13(20)6-11/h2-8,24H,9H2,1H3,(H,22,25)/b16-7+
InChIKeyWHVUPRSFGNXYPH-FRKPEAEDSA-N
XLogP4.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.76
LogP ≤ 54.79
H-Bond Donors ≤ 52
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-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126185262
2-[(5Z)-5-[(3-bromo-4-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126350295
N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126184658
propyl 5-[[2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-2-chlorobenzoate
CID 126161376
N-(4-bromo-3-chlorophenyl)-2-[(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126221102
2-[(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126277722
[4-[(E)-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126187309
N-(3-chloro-4-methylphenyl)-2-[(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126186890
2-[(5Z)-5-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126189168
2-[(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126334817
2-[(5E)-5-[[4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 126183916
2-[(5Z)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 126282087

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide (CID 126186589) is 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(O)c(Br)c3)C2=O)cc1Cl.
What is the InChIKey of 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is WHVUPRSFGNXYPH-FRKPEAEDSA-N. The full InChI is InChI=1S/C19H14BrClN2O4S/c1-10-2-4-12(8-14(10)21)22-17(25)9-23-18(26)16(28-19(23)27)7-11-3-5-15(24)13(20)6-11/h2-8,24H,9H2,1H3,(H,22,25)/b16-7+.
What are the key properties of 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 481.76 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 126186589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).