2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid

C23H19ClF3N3O3S — CID 158045673

About 2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid

2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid (PubChem CID 158045673) has the molecular formula C23H19ClF3N3O3S and a molecular weight of 509.94 g/mol. Its IUPAC name is 2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
• PubChem CID: 158045673
• Molecular Formula: C23H19ClF3N3O3S
• Molecular Weight: 509.94 g/mol
• Exact Mass: 509.08
• IUPAC Name: 2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
• SMILES: C/C(=N\CC(=S)Cc1ccc(C(=O)O)c(Cl)c1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
• InChI: InChI=1S/C23H19ClF3N3O3S/c1-12(28-11-16(34)9-13-3-8-17(22(32)33)18(24)10-13)19-21(31)20(30(2)29-19)14-4-6-15(7-5-14)23(25,26)27/h3-8,10,31H,9,11H2,1-2H3,(H,32,33)/b28-12+
• InChIKey: JFHASHAHYPTHIG-KVSWJAHQSA-N
• XLogP: 5.58
• TPSA: 87.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.94
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?

The IUPAC name of 2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid (CID 158045673) is 2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid.

What is the SMILES notation for 2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?

The canonical SMILES for 2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid is C/C(=N\CC(=S)Cc1ccc(C(=O)O)c(Cl)c1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O.

What is the InChIKey of 2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?

The InChIKey is JFHASHAHYPTHIG-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3S/c1-12(28-11-16(34)9-13-3-8-17(22(32)33)18(24)10-13)19-21(31)20(30(2)29-19)14-4-6-15(7-5-14)23(25,26)27/h3-8,10,31H,9,11H2,1-2H3,(H,32,33)/b28-12+.

What are the key properties of 2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid?

2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid has a molecular weight of 509.94 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid is sourced from PubChem (CID 158045673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).