5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C26H20ClN3O3S2 — CID 123188443

About 5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 123188443) has the molecular formula C26H20ClN3O3S2 and a molecular weight of 522.05 g/mol. Its IUPAC name is 5-[[5-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 123188443
• Molecular Formula: C26H20ClN3O3S2
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.06
• IUPAC Name: 5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(Cl)cc1-c1ccc(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)o1
• InChI: InChI=1S/C26H20ClN3O3S2/c1-15-9-10-17(27)13-20(15)21-12-11-19(33-21)14-22-24(31)29(26(34)35-22)23-16(2)28(3)30(25(23)32)18-7-5-4-6-8-18/h4-14H,1-3H3
• InChIKey: ZILWFVVHPUPUOP-UHFFFAOYSA-N
• XLogP: 6.11
• 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	522.05
LogP ≤ 5	6.11
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-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 123188443) is 5-[[5-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(Cl)cc1-c1ccc(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)o1.

What is the InChIKey of 5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is ZILWFVVHPUPUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3S2/c1-15-9-10-17(27)13-20(15)21-12-11-19(33-21)14-22-24(31)29(26(34)35-22)23-16(2)28(3)30(25(23)32)18-7-5-4-6-8-18/h4-14H,1-3H3.

What are the key properties of 5-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[5-(5-chloro-2-methylphenyl)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 522.05 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(5-chloro-2-methylphenyl)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 123188443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).