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

C21H13Cl2NO2S2 — CID 3118300

IUPAC5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)SC2=S)cc1
InChIInChI=1S/C21H13Cl2NO2S2/c1-12-2-5-14(6-3-12)24-20(25)19(28-21(24)27)11-15-7-9-18(26-15)16-8-4-13(22)10-17(16)23/h2-11H,1H3
InChIKeyOHACJBMBYNAUJT-UHFFFAOYSA-N
MW446.38 g/mol
LogP6.97
Rot. Bonds3

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

5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3118300) has the molecular formula C21H13Cl2NO2S2 and a molecular weight of 446.38 g/mol. Its IUPAC name is 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3118300
Molecular FormulaC21H13Cl2NO2S2
Molecular Weight446.38 g/mol
Exact Mass444.98
IUPAC Name5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)SC2=S)cc1
InChIInChI=1S/C21H13Cl2NO2S2/c1-12-2-5-14(6-3-12)24-20(25)19(28-21(24)27)11-15-7-9-18(26-15)16-8-4-13(22)10-17(16)23/h2-11H,1H3
InChIKeyOHACJBMBYNAUJT-UHFFFAOYSA-N
XLogP6.97
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.38
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(4-chlorophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650369
(5E)-3-(4-bromophenyl)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349988
(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5290176
5-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2920551
5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3108498
4-[(5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 22211051
(5Z)-3-(4-chlorophenyl)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650484
(5Z)-3-(3,4-dichlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126207191
(5Z)-3-(3-chlorophenyl)-5-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126210075
5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2923362
2-[5-[(E)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 50872749
ethyl 2-[5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 74373688

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3118300) is 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)SC2=S)cc1.
What is the InChIKey of 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OHACJBMBYNAUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2NO2S2/c1-12-2-5-14(6-3-12)24-20(25)19(28-21(24)27)11-15-7-9-18(26-15)16-8-4-13(22)10-17(16)23/h2-11H,1H3.
What are the key properties of 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 446.38 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3118300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).