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

C25H17Cl2N3O3S2 — CID 3108498

About 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

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 (PubChem CID 3108498) has the molecular formula C25H17Cl2N3O3S2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 3108498
• Molecular Formula: C25H17Cl2N3O3S2
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.01
• IUPAC Name: 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
• SMILES: Cc1c(N2C(=O)C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)SC2=S)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C25H17Cl2N3O3S2/c1-14-22(24(32)30(28(14)2)16-6-4-3-5-7-16)29-23(31)21(35-25(29)34)13-17-9-11-20(33-17)18-10-8-15(26)12-19(18)27/h3-13H,1-2H3
• InChIKey: RLSAECYPWHXJRG-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 60.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1c(N2C(=O)C(=Cc3ccc(-c4ccc(Cl)cc4Cl)o3)SC2=S)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 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?

The InChIKey is RLSAECYPWHXJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3O3S2/c1-14-22(24(32)30(28(14)2)16-6-4-3-5-7-16)29-23(31)21(35-25(29)34)13-17-9-11-20(33-17)18-10-8-15(26)12-19(18)27/h3-13H,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 542.47 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 3108498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).