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

C22H22N2O6S — CID 6079167

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

(5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6079167) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is (5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 6079167
• Molecular Formula: C22H22N2O6S
• Molecular Weight: 442.49 g/mol
• Exact Mass: 442.12
• IUPAC Name: (5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=O)N(CC3CCCCC3)C2=O)o1
• InChI: InChI=1S/C22H22N2O6S/c1-29-18-9-7-15(24(27)28)11-17(18)19-10-8-16(30-19)12-20-21(25)23(22(26)31-20)13-14-5-3-2-4-6-14/h7-12,14H,2-6,13H2,1H3/b20-12-
• InChIKey: XZSLLXCRFBXMEZ-NDENLUEZSA-N
• XLogP: 5.48
• TPSA: 102.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.49
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 6079167) is (5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\SC(=O)N(CC3CCCCC3)C2=O)o1.

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

The InChIKey is XZSLLXCRFBXMEZ-NDENLUEZSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-29-18-9-7-15(24(27)28)11-17(18)19-10-8-16(30-19)12-20-21(25)23(22(26)31-20)13-14-5-3-2-4-6-14/h7-12,14H,2-6,13H2,1H3/b20-12-.

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

(5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 442.49 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6079167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).