(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

C26H24ClN3O4S — CID 124665563

About (5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124665563) has the molecular formula C26H24ClN3O4S and a molecular weight of 510.02 g/mol. Its IUPAC name is (5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 124665563
• Molecular Formula: C26H24ClN3O4S
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.12
• IUPAC Name: (5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
• SMILES: Cc1c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C26H24ClN3O4S/c1-17-20(19-7-3-5-9-22(19)29(17)15-18-6-2-4-8-21(18)27)14-23-25(32)30(26(33)35-23)16-24(31)28-10-12-34-13-11-28/h2-9,14H,10-13,15-16H2,1H3/b23-14+
• InChIKey: HIFLIRFNJFIOIM-OEAKJJBVSA-N
• XLogP: 4.55
• TPSA: 71.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione (CID 124665563) is (5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is Cc1c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc2n1Cc1ccccc1Cl.

What is the InChIKey of (5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is HIFLIRFNJFIOIM-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H24ClN3O4S/c1-17-20(19-7-3-5-9-22(19)29(17)15-18-6-2-4-8-21(18)27)14-23-25(32)30(26(33)35-23)16-24(31)28-10-12-34-13-11-28/h2-9,14H,10-13,15-16H2,1H3/b23-14+.

What are the key properties of (5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 510.02 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124665563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).