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

C23H27N3O2S — CID 126149646

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

(5E)-3-(cyclohexylmethyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126149646) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(cyclohexylmethyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126149646
• Molecular Formula: C23H27N3O2S
• Molecular Weight: 409.56 g/mol
• Exact Mass: 409.18
• IUPAC Name: (5E)-3-(cyclohexylmethyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)c2C)nc1
• InChI: InChI=1S/C23H27N3O2S/c1-15-9-10-21(24-13-15)26-16(2)11-19(17(26)3)12-20-22(27)25(23(28)29-20)14-18-7-5-4-6-8-18/h9-13,18H,4-8,14H2,1-3H3/b20-12+
• InChIKey: BTUGQKYTIXXFKI-UDWIEESQSA-N
• XLogP: 5.41
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.56
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126149646) is (5E)-3-(cyclohexylmethyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)c2C)nc1.

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

The InChIKey is BTUGQKYTIXXFKI-UDWIEESQSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-15-9-10-21(24-13-15)26-16(2)11-19(17(26)3)12-20-22(27)25(23(28)29-20)14-18-7-5-4-6-8-18/h9-13,18H,4-8,14H2,1-3H3/b20-12+.

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

(5E)-3-(cyclohexylmethyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 409.56 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(cyclohexylmethyl)-5-[[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126149646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).