5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione

C16H11BrFNO4S — CID 1227893

IUPAC5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(Br)o2)C(=O)N1CCOc1ccc(F)cc1
InChIInChI=1S/C16H11BrFNO4S/c17-14-6-5-12(23-14)9-13-15(20)19(16(21)24-13)7-8-22-11-3-1-10(18)2-4-11/h1-6,9H,7-8H2
InChIKeyPCVGLVKJBFYBIE-UHFFFAOYSA-N
MW412.24 g/mol
LogP4.30
Rot. Bonds5

About 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione

5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1227893) has the molecular formula C16H11BrFNO4S and a molecular weight of 412.24 g/mol. Its IUPAC name is 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID1227893
Molecular FormulaC16H11BrFNO4S
Molecular Weight412.24 g/mol
Exact Mass410.96
IUPAC Name5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(Br)o2)C(=O)N1CCOc1ccc(F)cc1
InChIInChI=1S/C16H11BrFNO4S/c17-14-6-5-12(23-14)9-13-15(20)19(16(21)24-13)7-8-22-11-3-1-10(18)2-4-11/h1-6,9H,7-8H2
InChIKeyPCVGLVKJBFYBIE-UHFFFAOYSA-N
XLogP4.30
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 54.30
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-bromofuran-2-yl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126128982
(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 126061434
(5Z)-5-[(5-bromofuran-2-yl)methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 21212272
(5Z)-5-[(5-iodofuran-2-yl)methylidene]-3-(2-phenoxyethyl)-1,3-thiazolidine-2,4-dione
CID 2716292
(5Z)-3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 2331060
3-[2-(4-bromophenoxy)ethyl]-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5215506
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058314
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126062836
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126058755
5-[(2,4-dimethoxyphenyl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 3588722
(5Z)-3-[2-(4-fluorophenoxy)ethyl]-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126059717
(5E)-3-(2-phenoxyethyl)-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2716248

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 1227893) is 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(Br)o2)C(=O)N1CCOc1ccc(F)cc1.
What is the InChIKey of 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PCVGLVKJBFYBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO4S/c17-14-6-5-12(23-14)9-13-15(20)19(16(21)24-13)7-8-22-11-3-1-10(18)2-4-11/h1-6,9H,7-8H2.
What are the key properties of 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?
5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 412.24 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromofuran-2-yl)methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1227893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).