(5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H26ClN3O3S — CID 126142615

About (5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126142615) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is (5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126142615
• Molecular Formula: C27H26ClN3O3S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.14
• IUPAC Name: (5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cn(CC(=O)N3CCCC3)c12
• InChI: InChI=1S/C27H26ClN3O3S/c1-2-19-6-5-7-22-20(16-30(25(19)22)17-24(32)29-12-3-4-13-29)14-23-26(33)31(27(34)35-23)15-18-8-10-21(28)11-9-18/h5-11,14,16H,2-4,12-13,15,17H2,1H3/b23-14-
• InChIKey: YMVMXVHXNNHJJB-UCQKPKSFSA-N
• XLogP: 5.72
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126142615) is (5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)cn(CC(=O)N3CCCC3)c12.

What is the InChIKey of (5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is YMVMXVHXNNHJJB-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-2-19-6-5-7-22-20(16-30(25(19)22)17-24(32)29-12-3-4-13-29)14-23-26(33)31(27(34)35-23)15-18-8-10-21(28)11-9-18/h5-11,14,16H,2-4,12-13,15,17H2,1H3/b23-14-.

What are the key properties of (5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 508.04 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(4-chlorophenyl)methyl]-5-[[7-ethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126142615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).