5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one

C16H12ClNO2S2 — CID 75114361

IUPAC5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESCCN1C(=O)SC(=Cc2ccc(-c3cccc(Cl)c3)o2)C1=S
InChIInChI=1S/C16H12ClNO2S2/c1-2-18-15(21)14(22-16(18)19)9-12-6-7-13(20-12)10-4-3-5-11(17)8-10/h3-9H,2H2,1H3
InChIKeyVHSUMDCDQIJWSC-UHFFFAOYSA-N
MW349.86 g/mol
LogP5.46
Rot. Bonds3

About 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one

5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 75114361) has the molecular formula C16H12ClNO2S2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID75114361
Molecular FormulaC16H12ClNO2S2
Molecular Weight349.86 g/mol
Exact Mass349.00
IUPAC Name5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESCCN1C(=O)SC(=Cc2ccc(-c3cccc(Cl)c3)o2)C1=S
InChIInChI=1S/C16H12ClNO2S2/c1-2-18-15(21)14(22-16(18)19)9-12-6-7-13(20-12)10-4-3-5-11(17)8-10/h3-9H,2H2,1H3
InChIKeyVHSUMDCDQIJWSC-UHFFFAOYSA-N
XLogP5.46
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.86
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one
CID 45381458
(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2185982
(5Z)-3-benzyl-5-[[5-(3,5-dichlorophenyl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 18806993
(5E)-3-benzyl-5-[(5-phenylfuran-2-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 6196458
(5E)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1369930
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498484
(5E)-3-ethyl-5-[(5-phenylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2187903
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 957263
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1237577
ethyl 2-[(5Z)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 24756226
4-[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1398760
2-[5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 5219110

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one (CID 75114361) is 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one is CCN1C(=O)SC(=Cc2ccc(-c3cccc(Cl)c3)o2)C1=S.
What is the InChIKey of 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is VHSUMDCDQIJWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2S2/c1-2-18-15(21)14(22-16(18)19)9-12-6-7-13(20-12)10-4-3-5-11(17)8-10/h3-9H,2H2,1H3.
What are the key properties of 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one?
5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 349.86 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-ethyl-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 75114361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).