(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

C22H18Cl2N2O2S — CID 126364075

About (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126364075) has the molecular formula C22H18Cl2N2O2S and a molecular weight of 445.37 g/mol. Its IUPAC name is (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126364075
• Molecular Formula: C22H18Cl2N2O2S
• Molecular Weight: 445.37 g/mol
• Exact Mass: 444.05
• IUPAC Name: (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1C(=O)S/C(=C\c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)C1=O
• InChI: InChI=1S/C22H18Cl2N2O2S/c1-2-10-26-21(27)20(29-22(26)28)11-14-12-25(19-9-4-3-6-15(14)19)13-16-17(23)7-5-8-18(16)24/h3-9,11-12H,2,10,13H2,1H3/b20-11-
• InChIKey: VEDSZXRTISTEKG-JAIQZWGSSA-N
• XLogP: 6.44
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.37
LogP ≤ 5	6.44
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 (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126364075) is (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C\c2cn(Cc3c(Cl)cccc3Cl)c3ccccc23)C1=O.

What is the InChIKey of (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The InChIKey is VEDSZXRTISTEKG-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H18Cl2N2O2S/c1-2-10-26-21(27)20(29-22(26)28)11-14-12-25(19-9-4-3-6-15(14)19)13-16-17(23)7-5-8-18(16)24/h3-9,11-12H,2,10,13H2,1H3/b20-11-.

What are the key properties of (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 445.37 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(2,6-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126364075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).