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

C21H13Cl2NO4S — CID 18837394

IUPAC(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(N2C(=O)S/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)cc1
InChIInChI=1S/C21H13Cl2NO4S/c1-27-14-5-3-13(4-6-14)24-20(25)19(29-21(24)26)11-15-7-9-18(28-15)16-10-12(22)2-8-17(16)23/h2-11H,1H3/b19-11+
InChIKeyAQCJOTUHDCOXPB-YBFXNURJSA-N
MW446.31 g/mol
LogP6.50
Rot. Bonds4

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

(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 18837394) has the molecular formula C21H13Cl2NO4S and a molecular weight of 446.31 g/mol. Its IUPAC name is (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione
PubChem CID18837394
Molecular FormulaC21H13Cl2NO4S
Molecular Weight446.31 g/mol
Exact Mass444.99
IUPAC Name(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(N2C(=O)S/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)cc1
InChIInChI=1S/C21H13Cl2NO4S/c1-27-14-5-3-13(4-6-14)24-20(25)19(29-21(24)26)11-15-7-9-18(28-15)16-10-12(22)2-8-17(16)23/h2-11H,1H3/b19-11+
InChIKeyAQCJOTUHDCOXPB-YBFXNURJSA-N
XLogP6.50
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.31
LogP ≤ 56.50
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-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18839692
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione
CID 18837393
(5Z)-3-(3-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126363589
(5E)-3-(3-chlorophenyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18840438
(5Z)-3-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6022754
N-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methoxybenzamide
CID 126355625
methyl (2S)-2-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126109386
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2199516
4-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 22211051
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-1,3-thiazolidine-2,4-dione
CID 18840354
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18809409
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 50871047

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione (CID 18837394) is (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione is COc1ccc(N2C(=O)S/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)C2=O)cc1.
What is the InChIKey of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is AQCJOTUHDCOXPB-YBFXNURJSA-N. The full InChI is InChI=1S/C21H13Cl2NO4S/c1-27-14-5-3-13(4-6-14)24-20(25)19(29-21(24)26)11-15-7-9-18(28-15)16-10-12(22)2-8-17(16)23/h2-11H,1H3/b19-11+.
What are the key properties of (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 446.31 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18837394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).