(5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H19Cl2NO3S — CID 126130954

About (5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126130954) has the molecular formula C21H19Cl2NO3S and a molecular weight of 436.36 g/mol. Its IUPAC name is (5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126130954
• Molecular Formula: C21H19Cl2NO3S
• Molecular Weight: 436.36 g/mol
• Exact Mass: 435.05
• IUPAC Name: (5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1CC1CCCCC1
• InChI: InChI=1S/C21H19Cl2NO3S/c22-16-8-6-14(10-17(16)23)18-9-7-15(27-18)11-19-20(25)24(21(26)28-19)12-13-4-2-1-3-5-13/h6-11,13H,1-5,12H2/b19-11-
• InChIKey: BUTLZIMXTBZGBV-ODLFYWEKSA-N
• XLogP: 6.87
• TPSA: 50.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.36
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126130954) is (5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1CC1CCCCC1.

What is the InChIKey of (5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is BUTLZIMXTBZGBV-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H19Cl2NO3S/c22-16-8-6-14(10-17(16)23)18-9-7-15(27-18)11-19-20(25)24(21(26)28-19)12-13-4-2-1-3-5-13/h6-11,13H,1-5,12H2/b19-11-.

What are the key properties of (5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 436.36 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(cyclohexylmethyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126130954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).