(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

C27H21ClN2O2S — CID 124665485

About (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124665485) has the molecular formula C27H21ClN2O2S and a molecular weight of 473.00 g/mol. Its IUPAC name is (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124665485
• Molecular Formula: C27H21ClN2O2S
• Molecular Weight: 473.00 g/mol
• Exact Mass: 472.10
• IUPAC Name: (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cccc(CN2C(=O)S/C(=C/c3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)c1
• InChI: InChI=1S/C27H21ClN2O2S/c1-18-7-6-8-19(13-18)15-30-26(31)25(33-27(30)32)14-21-17-29(24-12-5-3-10-22(21)24)16-20-9-2-4-11-23(20)28/h2-14,17H,15-16H2,1H3/b25-14+
• InChIKey: QQOFAFKFFIDPTQ-AFUMVMLFSA-N
• XLogP: 6.89
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.00
LogP ≤ 5	6.89
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)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124665485) is (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1cccc(CN2C(=O)S/C(=C/c3cn(Cc4ccccc4Cl)c4ccccc34)C2=O)c1.

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

The InChIKey is QQOFAFKFFIDPTQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C27H21ClN2O2S/c1-18-7-6-8-19(13-18)15-30-26(31)25(33-27(30)32)14-21-17-29(24-12-5-3-10-22(21)24)16-20-9-2-4-11-23(20)28/h2-14,17H,15-16H2,1H3/b25-14+.

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

(5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 473.00 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124665485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).