(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

C20H14BrNO3S — CID 126231935

IUPAC(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C20H14BrNO3S/c21-16-11-9-15(10-12-16)17(23)13-22-19(24)18(26-20(22)25)8-4-7-14-5-2-1-3-6-14/h1-12H,13H2/b7-4-,18-8+
InChIKeyOLHNROZHABDGBQ-UOWZEBRGSA-N
MW428.31 g/mol
LogP4.92
Rot. Bonds5

About (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126231935) has the molecular formula C20H14BrNO3S and a molecular weight of 428.31 g/mol. Its IUPAC name is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126231935
Molecular FormulaC20H14BrNO3S
Molecular Weight428.31 g/mol
Exact Mass426.99
IUPAC Name(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O)c1ccc(Br)cc1
InChIInChI=1S/C20H14BrNO3S/c21-16-11-9-15(10-12-16)17(23)13-22-19(24)18(26-20(22)25)8-4-7-14-5-2-1-3-6-14/h1-12H,13H2/b7-4-,18-8+
InChIKeyOLHNROZHABDGBQ-UOWZEBRGSA-N
XLogP4.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
4-[[2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1348255
(5E)-5-benzylidene-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 7368541
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[[4-(2-phenoxyethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126230367
4-[(5E)-5-cinnamylidene-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 154810590
(5E)-3-(anilinomethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 2252109
3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione
CID 4691087
N-(3,5-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126339420
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126223451
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,2,4-triazol-4-yl)acetamide
CID 1383559
butyl 2-[(5E)-2,4-dioxo-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetate
CID 126220162
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(2-phenylmethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126230301

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione (CID 126231935) is (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/C=C\c2ccccc2)C1=O)c1ccc(Br)cc1.
What is the InChIKey of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is OLHNROZHABDGBQ-UOWZEBRGSA-N. The full InChI is InChI=1S/C20H14BrNO3S/c21-16-11-9-15(10-12-16)17(23)13-22-19(24)18(26-20(22)25)8-4-7-14-5-2-1-3-6-14/h1-12H,13H2/b7-4-,18-8+.
What are the key properties of (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 428.31 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126231935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).