[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate

C27H22BrClN4O2S — CID 99644046

IUPAC[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(/S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H22BrClN4O2S/c1-16-5-7-17(8-6-16)22-14-23(18-9-11-19(28)12-10-18)33(31-22)27(30)36-24-15-25(34)32(26(24)35)21-4-2-3-20(29)13-21/h2-13,23-24,30H,14-15H2,1H3/b30-27+/t23-,24+/m1/s1
InChIKeyIABVNNCJWCVQGB-GCTRAYENSA-N
MW581.92 g/mol
LogP6.56
Rot. Bonds4

About [(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate

[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 99644046) has the molecular formula C27H22BrClN4O2S and a molecular weight of 581.92 g/mol. Its IUPAC name is [(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Name[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID99644046
Molecular FormulaC27H22BrClN4O2S
Molecular Weight581.92 g/mol
Exact Mass580.03
IUPAC Name[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(/S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H22BrClN4O2S/c1-16-5-7-17(8-6-16)22-14-23(18-9-11-19(28)12-10-18)33(31-22)27(30)36-24-15-25(34)32(26(24)35)21-4-2-3-20(29)13-21/h2-13,23-24,30H,14-15H2,1H3/b30-27+/t23-,24+/m1/s1
InChIKeyIABVNNCJWCVQGB-GCTRAYENSA-N
XLogP6.56
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.92
LogP ≤ 56.56
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-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of [(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate (CID 99644046) is [(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for [(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for [(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate is [H]/N=C(/S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of [(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is IABVNNCJWCVQGB-GCTRAYENSA-N. The full InChI is InChI=1S/C27H22BrClN4O2S/c1-16-5-7-17(8-6-16)22-14-23(18-9-11-19(28)12-10-18)33(31-22)27(30)36-24-15-25(34)32(26(24)35)21-4-2-3-20(29)13-21/h2-13,23-24,30H,14-15H2,1H3/b30-27+/t23-,24+/m1/s1.
What are the key properties of [(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
[(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 581.92 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] (3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 99644046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).