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

C27H22Br2N4O2S — CID 124596956

IUPAC[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(/S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H22Br2N4O2S/c1-16-2-4-17(5-3-16)22-14-23(18-6-8-19(28)9-7-18)33(31-22)27(30)36-24-15-25(34)32(26(24)35)21-12-10-20(29)11-13-21/h2-13,23-24,30H,14-15H2,1H3/b30-27+/t23-,24-/m0/s1
InChIKeyVFMYDIRUNSWELC-DZJYICHGSA-N
MW626.37 g/mol
LogP6.67
Rot. Bonds4

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

[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate (PubChem CID 124596956) has the molecular formula C27H22Br2N4O2S and a molecular weight of 626.37 g/mol. Its IUPAC name is [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate.

Molecular Properties

Compound Name[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
PubChem CID124596956
Molecular FormulaC27H22Br2N4O2S
Molecular Weight626.37 g/mol
Exact Mass623.98
IUPAC Name[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate
SMILES[H]/N=C(/S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H22Br2N4O2S/c1-16-2-4-17(5-3-16)22-14-23(18-6-8-19(28)9-7-18)33(31-22)27(30)36-24-15-25(34)32(26(24)35)21-12-10-20(29)11-13-21/h2-13,23-24,30H,14-15H2,1H3/b30-27+/t23-,24-/m0/s1
InChIKeyVFMYDIRUNSWELC-DZJYICHGSA-N
XLogP6.67
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.37
LogP ≤ 56.67
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-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The IUPAC name of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate (CID 124596956) is [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate.
What is the SMILES notation for [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The canonical SMILES for [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate is [H]/N=C(/S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
The InChIKey is VFMYDIRUNSWELC-DZJYICHGSA-N. The full InChI is InChI=1S/C27H22Br2N4O2S/c1-16-2-4-17(5-3-16)22-14-23(18-6-8-19(28)9-7-18)33(31-22)27(30)36-24-15-25(34)32(26(24)35)21-12-10-20(29)11-13-21/h2-13,23-24,30H,14-15H2,1H3/b30-27+/t23-,24-/m0/s1.
What are the key properties of [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate?
[(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate has a molecular weight of 626.37 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl] (3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carboximidothioate is sourced from PubChem (CID 124596956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).