(5Z)-3-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H20Cl2N2O2S — CID 126136630

About (5Z)-3-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126136630) has the molecular formula C27H20Cl2N2O2S and a molecular weight of 507.44 g/mol. Its IUPAC name is (5Z)-3-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126136630
• Molecular Formula: C27H20Cl2N2O2S
• Molecular Weight: 507.44 g/mol
• Exact Mass: 506.06
• IUPAC Name: (5Z)-3-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)cn(Cc3ccc(Cl)cc3)c12
• InChI: InChI=1S/C27H20Cl2N2O2S/c1-2-18-4-3-5-23-19(16-30(25(18)23)15-17-6-8-20(28)9-7-17)14-24-26(32)31(27(33)34-24)22-12-10-21(29)11-13-22/h3-14,16H,2,15H2,1H3/b24-14-
• InChIKey: HKTFAPKWMDBARU-OYKKKHCWSA-N
• XLogP: 7.80
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	7.80
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)-3-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126136630) is (5Z)-3-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCc1cccc2c(/C=C3\SC(=O)N(c4ccc(Cl)cc4)C3=O)cn(Cc3ccc(Cl)cc3)c12.

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

The InChIKey is HKTFAPKWMDBARU-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H20Cl2N2O2S/c1-2-18-4-3-5-23-19(16-30(25(18)23)15-17-6-8-20(28)9-7-17)14-24-26(32)31(27(33)34-24)22-12-10-21(29)11-13-22/h3-14,16H,2,15H2,1H3/b24-14-.

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

(5Z)-3-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 507.44 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126136630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).