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

C20H17BrN2O4S — CID 124549110

IUPAC(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Br)c3)o2)C1=O)N1CCCC1
InChIInChI=1S/C20H17BrN2O4S/c21-14-5-3-4-13(10-14)16-7-6-15(27-16)11-17-19(25)23(20(26)28-17)12-18(24)22-8-1-2-9-22/h3-7,10-11H,1-2,8-9,12H2/b17-11+
InChIKeyCGXPZXAGSSZTHF-GZTJUZNOSA-N
MW461.34 g/mol
LogP4.37
Rot. Bonds4

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

(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124549110) has the molecular formula C20H17BrN2O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
PubChem CID124549110
Molecular FormulaC20H17BrN2O4S
Molecular Weight461.34 g/mol
Exact Mass460.01
IUPAC Name(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Br)c3)o2)C1=O)N1CCCC1
InChIInChI=1S/C20H17BrN2O4S/c21-14-5-3-4-13(10-14)16-7-6-15(27-16)11-17-19(25)23(20(26)28-17)12-18(24)22-8-1-2-9-22/h3-7,10-11H,1-2,8-9,12H2/b17-11+
InChIKeyCGXPZXAGSSZTHF-GZTJUZNOSA-N
XLogP4.37
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.37
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-(4-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643523
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
propan-2-yl 2-[5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1228017
(5E)-3-(2-morpholin-4-yl-2-oxoethyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124663997
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
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
(5Z)-3-[(3-bromophenyl)methyl]-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126162836
(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
(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 5294378
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
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 124643272
(5E)-3-[(3-bromophenyl)methyl]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126157805

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 124549110) is (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C/c2ccc(-c3cccc(Br)c3)o2)C1=O)N1CCCC1.
What is the InChIKey of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is CGXPZXAGSSZTHF-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H17BrN2O4S/c21-14-5-3-4-13(10-14)16-7-6-15(27-16)11-17-19(25)23(20(26)28-17)12-18(24)22-8-1-2-9-22/h3-7,10-11H,1-2,8-9,12H2/b17-11+.
What are the key properties of (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 461.34 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124549110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).