3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

C21H17Cl2F3N4O2S — CID 86659616

About 3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride

3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 86659616) has the molecular formula C21H17Cl2F3N4O2S and a molecular weight of 517.36 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
• PubChem CID: 86659616
• Molecular Formula: C21H17Cl2F3N4O2S
• Molecular Weight: 517.36 g/mol
• Exact Mass: 516.04
• IUPAC Name: 3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride
• SMILES: Cl.NCCN1C(=O)SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C21H16ClF3N4O2S.ClH/c22-15-3-2-13(16(9-15)21(23,24)25)11-29-17-4-1-12(7-14(17)10-27-29)8-18-19(30)28(6-5-26)20(31)32-18;/h1-4,7-10H,5-6,11,26H2;1H
• InChIKey: CGSSAOGZVUIFMZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.36
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?

The IUPAC name of 3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 86659616) is 3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride.

What is the SMILES notation for 3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?

The canonical SMILES for 3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is Cl.NCCN1C(=O)SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.

What is the InChIKey of 3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?

The InChIKey is CGSSAOGZVUIFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2S.ClH/c22-15-3-2-13(16(9-15)21(23,24)25)11-29-17-4-1-12(7-14(17)10-27-29)8-18-19(30)28(6-5-26)20(31)32-18;/h1-4,7-10H,5-6,11,26H2;1H.

What are the key properties of 3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride?

3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 517.36 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminoethyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 86659616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).