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

C25H19BrN2O4S — CID 126158957

IUPACN-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C25H19BrN2O4S/c26-19-9-11-20(12-10-19)27-23(29)15-28-24(30)22(33-25(28)31)14-18-7-4-8-21(13-18)32-16-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,27,29)/b22-14+
InChIKeyBMPHMRIHQGYABV-HYARGMPZSA-N
MW523.41 g/mol
LogP5.70
Rot. Bonds7

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

N-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126158957) has the molecular formula C25H19BrN2O4S and a molecular weight of 523.41 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
PubChem CID126158957
Molecular FormulaC25H19BrN2O4S
Molecular Weight523.41 g/mol
Exact Mass522.02
IUPAC NameN-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
SMILESO=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C25H19BrN2O4S/c26-19-9-11-20(12-10-19)27-23(29)15-28-24(30)22(33-25(28)31)14-18-7-4-8-21(13-18)32-16-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,27,29)/b22-14+
InChIKeyBMPHMRIHQGYABV-HYARGMPZSA-N
XLogP5.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.41
LogP ≤ 55.70
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)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 126162593
2-[(5E)-2,4-dioxo-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 124665751
2-[(5E)-5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 126160587
methyl 4-[[3-[[3-[2-(4-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 4284264
2-[5-[(3-hydroxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 1232158
2-[(5Z)-5-[[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
CID 126382510
2-[(5Z)-5-[(3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)acetamide
CID 126351441
N-(4-chlorophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 16627115
2-[(5Z)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 2170826
2-[(5E)-2,4-dioxo-5-[(3-phenoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 16627113
2-[(5Z)-5-[(3-ethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126351636
N-(4-bromophenyl)-3-[5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 2855898

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide (CID 126158957) is N-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2cccc(OCc3ccccc3)c2)C1=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is BMPHMRIHQGYABV-HYARGMPZSA-N. The full InChI is InChI=1S/C25H19BrN2O4S/c26-19-9-11-20(12-10-19)27-23(29)15-28-24(30)22(33-25(28)31)14-18-7-4-8-21(13-18)32-16-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,27,29)/b22-14+.
What are the key properties of N-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide?
N-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 523.41 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[(5E)-2,4-dioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126158957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).