(5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

C21H15BrClFN2O2S — CID 126138987

About (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (PubChem CID 126138987) has the molecular formula C21H15BrClFN2O2S and a molecular weight of 493.79 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126138987
• Molecular Formula: C21H15BrClFN2O2S
• Molecular Weight: 493.79 g/mol
• Exact Mass: 491.97
• IUPAC Name: (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
• SMILES: CCN1C(=O)S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccc(Br)cc23)C1=O
• InChI: InChI=1S/C21H15BrClFN2O2S/c1-2-26-20(27)19(29-21(26)28)8-12-10-25(18-7-6-13(22)9-14(12)18)11-15-16(23)4-3-5-17(15)24/h3-10H,2,11H2,1H3/b19-8-
• InChIKey: KMZHGQMAPIDSOK-UWVJOHFNSA-N
• XLogP: 6.30
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.79
LogP ≤ 5	6.30
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-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione (CID 126138987) is (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccc(Br)cc23)C1=O.

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

The InChIKey is KMZHGQMAPIDSOK-UWVJOHFNSA-N. The full InChI is InChI=1S/C21H15BrClFN2O2S/c1-2-26-20(27)19(29-21(26)28)8-12-10-25(18-7-6-13(22)9-14(12)18)11-15-16(23)4-3-5-17(15)24/h3-10H,2,11H2,1H3/b19-8-.

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

(5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione has a molecular weight of 493.79 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126138987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).