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

C27H24N4O3S — CID 98118516

IUPAC[(3S)-1-(4-methoxyphenyl)-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(OC)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H24N4O3S/c1-34-21-14-12-20(13-15-21)30-25(32)17-24(26(30)33)35-27(28)31-23(19-10-6-3-7-11-19)16-22(29-31)18-8-4-2-5-9-18/h2-15,23-24,28H,16-17H2,1H3/b28-27+/t23-,24-/m0/s1
InChIKeyZKVNEUJUGDPZNB-IFKSUAARSA-N
MW484.58 g/mol
LogP4.85
Rot. Bonds5

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

[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 98118516) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Name[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID98118516
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name[(3S)-1-(4-methoxyphenyl)-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(OC)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H24N4O3S/c1-34-21-14-12-20(13-15-21)30-25(32)17-24(26(30)33)35-27(28)31-23(19-10-6-3-7-11-19)16-22(29-31)18-8-4-2-5-9-18/h2-15,23-24,28H,16-17H2,1H3/b28-27+/t23-,24-/m0/s1
InChIKeyZKVNEUJUGDPZNB-IFKSUAARSA-N
XLogP4.85
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate
CID 124577773
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate
CID 124577753
(2,5-dioxo-1-phenylpyrrolidin-3-yl) 3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 2859397
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 124596956
[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 98172149
[(3R)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 98222762
[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 99644046
[(3S)-1-(3-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
CID 99641882
[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate
CID 94860730
1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819835
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
[(3R)-1-naphthalen-1-yl-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carboximidothioate
CID 98053189

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate (CID 98118516) is [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for [(3S)-1-(4-methoxyphenyl)-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(OC)cc2)C1=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is ZKVNEUJUGDPZNB-IFKSUAARSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-34-21-14-12-20(13-15-21)30-25(32)17-24(26(30)33)35-27(28)31-23(19-10-6-3-7-11-19)16-22(29-31)18-8-4-2-5-9-18/h2-15,23-24,28H,16-17H2,1H3/b28-27+/t23-,24-/m0/s1.
What are the key properties of [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate?
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 484.58 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 98118516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).