2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide

C29H27BrN2O5S — CID 126132575

IUPAC2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C29H27BrN2O5S/c1-2-36-24-16-21(23(30)18-25(24)37-19-27(33)31-22-13-7-4-8-14-22)17-26-28(34)32(29(35)38-26)15-9-12-20-10-5-3-6-11-20/h3-8,10-11,13-14,16-18H,2,9,12,15,19H2,1H3,(H,31,33)/b26-17+
InChIKeyBJNSKNZKDCFBEG-YZSQISJMSA-N
MW595.52 g/mol
LogP6.53
Rot. Bonds11

About 2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide

2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 126132575) has the molecular formula C29H27BrN2O5S and a molecular weight of 595.52 g/mol. Its IUPAC name is 2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide
PubChem CID126132575
Molecular FormulaC29H27BrN2O5S
Molecular Weight595.52 g/mol
Exact Mass594.08
IUPAC Name2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1
InChIInChI=1S/C29H27BrN2O5S/c1-2-36-24-16-21(23(30)18-25(24)37-19-27(33)31-22-13-7-4-8-14-22)17-26-28(34)32(29(35)38-26)15-9-12-20-10-5-3-6-11-20/h3-8,10-11,13-14,16-18H,2,9,12,15,19H2,1H3,(H,31,33)/b26-17+
InChIKeyBJNSKNZKDCFBEG-YZSQISJMSA-N
XLogP6.53
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.52
LogP ≤ 56.53
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'}

Analyze 2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide with MolForge

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Related Compounds

methyl 2-[5-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 3980670
2-[5-bromo-4-[(E)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126239863
2-[5-bromo-4-[(E)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 126252972
2-[(5E)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130785
2-[5-bromo-2-methoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 21377263
2-[(5E)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126129555
2-[5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 3949031
2-[5-bromo-4-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126110896
2-[5-bromo-2-ethoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126137104
2-[(5E)-5-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 1229226
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126131817
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-bromophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126103752

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide (CID 126132575) is 2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide?
The InChIKey is BJNSKNZKDCFBEG-YZSQISJMSA-N. The full InChI is InChI=1S/C29H27BrN2O5S/c1-2-36-24-16-21(23(30)18-25(24)37-19-27(33)31-22-13-7-4-8-14-22)17-26-28(34)32(29(35)38-26)15-9-12-20-10-5-3-6-11-20/h3-8,10-11,13-14,16-18H,2,9,12,15,19H2,1H3,(H,31,33)/b26-17+.
What are the key properties of 2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide?
2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 595.52 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 126132575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).