3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

C16H12BrNO4S — CID 5215506

IUPAC3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccco2)C(=O)N1CCOc1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO4S/c17-11-3-5-12(6-4-11)22-9-7-18-15(19)14(23-16(18)20)10-13-2-1-8-21-13/h1-6,8,10H,7,9H2
InChIKeyQHBYQCSQLPFFOV-UHFFFAOYSA-N
MW394.25 g/mol
LogP4.16
Rot. Bonds5

About 3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 5215506) has the molecular formula C16H12BrNO4S and a molecular weight of 394.25 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID5215506
Molecular FormulaC16H12BrNO4S
Molecular Weight394.25 g/mol
Exact Mass392.97
IUPAC Name3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccco2)C(=O)N1CCOc1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO4S/c17-11-3-5-12(6-4-11)22-9-7-18-15(19)14(23-16(18)20)10-13-2-1-8-21-13/h1-6,8,10H,7,9H2
InChIKeyQHBYQCSQLPFFOV-UHFFFAOYSA-N
XLogP4.16
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 54.16
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

(5Z)-3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 2331060
(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 126061434
(5Z)-5-benzylidene-3-[2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 2331027
5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 1227893
3-ethyl-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 4760530
(5Z)-5-[(5-iodofuran-2-yl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 2716292
4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 5088414
7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid
CID 175559743
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058314
3-(4-ethoxyphenyl)-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1284167
(5Z)-5-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126059524
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 2179354

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 5215506) is 3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccco2)C(=O)N1CCOc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is QHBYQCSQLPFFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4S/c17-11-3-5-12(6-4-11)22-9-7-18-15(19)14(23-16(18)20)10-13-2-1-8-21-13/h1-6,8,10H,7,9H2.
What are the key properties of 3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 394.25 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5215506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).