2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide

C19H20BrClF3N3O3S2 — CID 20527331

About 2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide

2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide (PubChem CID 20527331) has the molecular formula C19H20BrClF3N3O3S2 and a molecular weight of 574.87 g/mol. Its IUPAC name is 2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide.

Molecular Properties

• Compound Name: 2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
• PubChem CID: 20527331
• Molecular Formula: C19H20BrClF3N3O3S2
• Molecular Weight: 574.87 g/mol
• Exact Mass: 572.98
• IUPAC Name: 2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
• SMILES: Br.CN1/C(=N/c2ccc(C(F)(F)F)cc2)SCC1(O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1
• InChI: InChI=1S/C19H19ClF3N3O3S2.BrH/c1-25(2)31(28,29)16-10-13(6-9-15(16)20)18(27)11-30-17(26(18)3)24-14-7-4-12(5-8-14)19(21,22)23;/h4-10,27H,11H2,1-3H3;1H/b24-17-
• InChIKey: VXSPAFLQEWCQOD-IJVOEZGUSA-N
• XLogP: 4.70
• TPSA: 73.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.87
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?

The IUPAC name of 2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide (CID 20527331) is 2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide.

What is the SMILES notation for 2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?

The canonical SMILES for 2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide is Br.CN1/C(=N/c2ccc(C(F)(F)F)cc2)SCC1(O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1.

What is the InChIKey of 2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?

The InChIKey is VXSPAFLQEWCQOD-IJVOEZGUSA-N. The full InChI is InChI=1S/C19H19ClF3N3O3S2.BrH/c1-25(2)31(28,29)16-10-13(6-9-15(16)20)18(27)11-30-17(26(18)3)24-14-7-4-12(5-8-14)19(21,22)23;/h4-10,27H,11H2,1-3H3;1H/b24-17-;.

What are the key properties of 2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?

2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide has a molecular weight of 574.87 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[4-hydroxy-3-methyl-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide is sourced from PubChem (CID 20527331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).