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

C23H19ClF3N3O3S — CID 158045673

IUPAC2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
SMILESC/C(=N\CC(=S)Cc1ccc(C(=O)O)c(Cl)c1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=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+
InChIKeyJFHASHAHYPTHIG-KVSWJAHQSA-N
MW509.94 g/mol
LogP5.58
Rot. Bonds7

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 Name2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
PubChem CID158045673
Molecular FormulaC23H19ClF3N3O3S
Molecular Weight509.94 g/mol
Exact Mass509.08
IUPAC Name2-chloro-4-[3-[1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzoic acid
SMILESC/C(=N\CC(=S)Cc1ccc(C(=O)O)c(Cl)c1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=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+
InChIKeyJFHASHAHYPTHIG-KVSWJAHQSA-N
XLogP5.58
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.94
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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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).