(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C21H19BrN2O4S — CID 124643523

IUPAC(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O)N1CCCCC1
InChIInChI=1S/C21H19BrN2O4S/c22-15-6-4-14(5-7-15)17-9-8-16(28-17)12-18-20(26)24(21(27)29-18)13-19(25)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2/b18-12+
InChIKeyCAUPVAVWPPQVPD-LDADJPATSA-N
MW475.36 g/mol
LogP4.76
Rot. Bonds4

About (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124643523) has the molecular formula C21H19BrN2O4S and a molecular weight of 475.36 g/mol. Its IUPAC name is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID124643523
Molecular FormulaC21H19BrN2O4S
Molecular Weight475.36 g/mol
Exact Mass474.02
IUPAC Name(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O)N1CCCCC1
InChIInChI=1S/C21H19BrN2O4S/c22-15-6-4-14(5-7-15)17-9-8-16(28-17)12-18-20(26)24(21(27)29-18)13-19(25)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2/b18-12+
InChIKeyCAUPVAVWPPQVPD-LDADJPATSA-N
XLogP4.76
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
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

(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124549110
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 3319583
ethyl 4-[5-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 4543226
N-(4-bromophenyl)-2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126165977
methyl 2-chloro-5-[5-[(E)-[2,4-dioxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 124643452
4-[5-[(E)-[3-(carboxymethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126130199
[(2R)-butan-2-yl] 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126220979
methyl 3-[5-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-4-methylbenzoate
CID 126380423
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-bromothiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4215311
3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[1-(4-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4994903
3-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 508093
(5Z)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126387039

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 124643523) is (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(-c3ccc(Br)cc3)o2)C1=O)N1CCCCC1.
What is the InChIKey of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is CAUPVAVWPPQVPD-LDADJPATSA-N. The full InChI is InChI=1S/C21H19BrN2O4S/c22-15-6-4-14(5-7-15)17-9-8-16(28-17)12-18-20(26)24(21(27)29-18)13-19(25)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,13H2/b18-12+.
What are the key properties of (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 475.36 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124643523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).