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

C23H20ClF3N6O2S — CID 123420815

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

3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[3-(aminomethyl)-4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 123420815) has the molecular formula C23H20ClF3N6O2S and a molecular weight of 536.97 g/mol. Its IUPAC name is 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[3-(aminomethyl)-4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[3-(aminomethyl)-4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123420815
• Molecular Formula: C23H20ClF3N6O2S
• Molecular Weight: 536.97 g/mol
• Exact Mass: 536.10
• IUPAC Name: 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[3-(aminomethyl)-4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: NCc1cc(C=C2SC(=O)N(Cc3cnc(N)[nH]3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F
• InChI: InChI=1S/C23H20ClF3N6O2S/c24-15-3-2-13(17(7-15)23(25,26)27)9-30-18-4-1-12(5-14(18)8-28)6-19-20(34)33(22(35)36-19)11-16-10-31-21(29)32-16/h1-7,10,30H,8-9,11,28H2,(H3,29,31,32)
• InChIKey: IOIKKTPIQANGHK-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 130.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.97
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
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-[[3-(aminomethyl)-4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[3-(aminomethyl)-4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 123420815) is 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[3-(aminomethyl)-4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[3-(aminomethyl)-4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is NCc1cc(C=C2SC(=O)N(Cc3cnc(N)[nH]3)C2=O)ccc1NCc1ccc(Cl)cc1C(F)(F)F.

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

The InChIKey is IOIKKTPIQANGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O2S/c24-15-3-2-13(17(7-15)23(25,26)27)9-30-18-4-1-12(5-14(18)8-28)6-19-20(34)33(22(35)36-19)11-16-10-31-21(29)32-16/h1-7,10,30H,8-9,11,28H2,(H3,29,31,32).

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

3-[(2-amino-1H-imidazol-5-yl)methyl]-5-[[3-(aminomethyl)-4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 536.97 g/mol, XLogP of 4.97, 7 rotatable bonds, 4 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-[[3-(aminomethyl)-4-[[4-chloro-2-(trifluoromethyl)phenyl]methylamino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123420815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).