(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C21H12Cl2FNO3S — CID 124664257

IUPAC(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1ccccc1F
InChIInChI=1S/C21H12Cl2FNO3S/c22-13-5-7-16(23)15(9-13)18-8-6-14(28-18)10-19-20(26)25(21(27)29-19)11-12-3-1-2-4-17(12)24/h1-10H,11H2/b19-10+
InChIKeyKOUMFQSQAUXOJL-VXLYETTFSA-N
MW448.30 g/mol
LogP6.63
Rot. Bonds4

About (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124664257) has the molecular formula C21H12Cl2FNO3S and a molecular weight of 448.30 g/mol. Its IUPAC name is (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID124664257
Molecular FormulaC21H12Cl2FNO3S
Molecular Weight448.30 g/mol
Exact Mass446.99
IUPAC Name(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1ccccc1F
InChIInChI=1S/C21H12Cl2FNO3S/c22-13-5-7-16(23)15(9-13)18-8-6-14(28-18)10-19-20(26)25(21(27)29-19)11-12-3-1-2-4-17(12)24/h1-10H,11H2/b19-10+
InChIKeyKOUMFQSQAUXOJL-VXLYETTFSA-N
XLogP6.63
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.30
LogP ≤ 56.63
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

(5E)-5-[[5-(5-chloro-2-methoxyphenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126180638
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126232837
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667641
4-[5-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
CID 3835134
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1495006
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126027052
5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1272506
2-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 1333952
(5E)-5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126134507
2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 126281752
(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126132921
6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid
CID 72655267

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124664257) is (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)C(=O)N1Cc1ccccc1F.
What is the InChIKey of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KOUMFQSQAUXOJL-VXLYETTFSA-N. The full InChI is InChI=1S/C21H12Cl2FNO3S/c22-13-5-7-16(23)15(9-13)18-8-6-14(28-18)10-19-20(26)25(21(27)29-19)11-12-3-1-2-4-17(12)24/h1-10H,11H2/b19-10+.
What are the key properties of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 448.30 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).