[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate

C26H21FN4O2S — CID 124577773

IUPAC[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(/S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C26H21FN4O2S/c27-19-11-13-20(14-12-19)30-24(32)16-23(25(30)33)34-26(28)31-22(18-9-5-2-6-10-18)15-21(29-31)17-7-3-1-4-8-17/h1-14,22-23,28H,15-16H2/b28-26+/t22-,23-/m0/s1
InChIKeyYZFSNINMRWTTNF-JMXVQPDPSA-N
MW472.55 g/mol
LogP4.98
Rot. Bonds4

About [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate

[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 124577773) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Name[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID124577773
Molecular FormulaC26H21FN4O2S
Molecular Weight472.55 g/mol
Exact Mass472.14
IUPAC Name[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(/S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C26H21FN4O2S/c27-19-11-13-20(14-12-19)30-24(32)16-23(25(30)33)34-26(28)31-22(18-9-5-2-6-10-18)15-21(29-31)17-7-3-1-4-8-17/h1-14,22-23,28H,15-16H2/b28-26+/t22-,23-/m0/s1
InChIKeyYZFSNINMRWTTNF-JMXVQPDPSA-N
XLogP4.98
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate (CID 124577773) is [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate is [H]/N=C(/S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is YZFSNINMRWTTNF-JMXVQPDPSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c27-19-11-13-20(14-12-19)30-24(32)16-23(25(30)33)34-26(28)31-22(18-9-5-2-6-10-18)15-21(29-31)17-7-3-1-4-8-17/h1-14,22-23,28H,15-16H2/b28-26+/t22-,23-/m0/s1.
What are the key properties of [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate?
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 472.55 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 124577773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).