(5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C22H24N2O2S — CID 126149551

About (5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126149551) has the molecular formula C22H24N2O2S and a molecular weight of 380.51 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126149551
• Molecular Formula: C22H24N2O2S
• Molecular Weight: 380.51 g/mol
• Exact Mass: 380.16
• IUPAC Name: (5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(-n2cccc2/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C22H24N2O2S/c1-16-9-11-18(12-10-16)23-13-5-8-19(23)14-20-21(25)24(22(26)27-20)15-17-6-3-2-4-7-17/h5,8-14,17H,2-4,6-7,15H2,1H3/b20-14+
• InChIKey: MKJBCTJGWFXDCO-XSFVSMFZSA-N
• XLogP: 5.40
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.51
LogP ≤ 5	5.40
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 (5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126149551) is (5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(-n2cccc2/C=C2/SC(=O)N(CC3CCCCC3)C2=O)cc1.

What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MKJBCTJGWFXDCO-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H24N2O2S/c1-16-9-11-18(12-10-16)23-13-5-8-19(23)14-20-21(25)24(22(26)27-20)15-17-6-3-2-4-7-17/h5,8-14,17H,2-4,6-7,15H2,1H3/b20-14+.

What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 380.51 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(cyclohexylmethyl)-5-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126149551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).