3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H16ClF3N6O2S — CID 76814584

About 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76814584) has the molecular formula C23H16ClF3N6O2S and a molecular weight of 532.94 g/mol. Its IUPAC name is 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 76814584
• Molecular Formula: C23H16ClF3N6O2S
• Molecular Weight: 532.94 g/mol
• Exact Mass: 532.07
• IUPAC Name: 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Nc1ncc(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[nH]1
• InChI: InChI=1S/C23H16ClF3N6O2S/c24-15-3-2-13(17(7-15)23(25,26)27)10-33-18-4-1-12(5-14(18)8-30-33)6-19-20(34)32(22(35)36-19)11-16-9-29-21(28)31-16/h1-9H,10-11H2,(H3,28,29,31)
• InChIKey: KXHIJNOASCKEFJ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 109.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.94
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-amino-1H-imidazol-5-yl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76814584) is 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is Nc1ncc(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[nH]1.

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

The InChIKey is KXHIJNOASCKEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N6O2S/c24-15-3-2-13(17(7-15)23(25,26)27)10-33-18-4-1-12(5-14(18)8-30-33)6-19-20(34)32(22(35)36-19)11-16-9-29-21(28)31-16/h1-9H,10-11H2,(H3,28,29,31).

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

3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 532.94 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76814584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).