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

C21H20ClNO2S2 — CID 50870472

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

(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50870472) has the molecular formula C21H20ClNO2S2 and a molecular weight of 417.98 g/mol. Its IUPAC name is (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50870472
• Molecular Formula: C21H20ClNO2S2
• Molecular Weight: 417.98 g/mol
• Exact Mass: 417.06
• IUPAC Name: (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(-c2ccc(/C=C3/SC(=S)N(C4CCCCC4)C3=O)o2)cc1Cl
• InChI: InChI=1S/C21H20ClNO2S2/c1-13-7-8-14(11-17(13)22)18-10-9-16(25-18)12-19-20(24)23(21(26)27-19)15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3/b19-12+
• InChIKey: YKJCHIBKZQDBNC-XDHOZWIPSA-N
• XLogP: 6.44
• TPSA: 33.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.98
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50870472) is (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(-c2ccc(/C=C3/SC(=S)N(C4CCCCC4)C3=O)o2)cc1Cl.

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

The InChIKey is YKJCHIBKZQDBNC-XDHOZWIPSA-N. The full InChI is InChI=1S/C21H20ClNO2S2/c1-13-7-8-14(11-17(13)22)18-10-9-16(25-18)12-19-20(24)23(21(26)27-19)15-5-3-2-4-6-15/h7-12,15H,2-6H2,1H3/b19-12+.

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

(5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 417.98 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50870472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).