[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate

C20H14N2O4S2 — CID 2336170

IUPAC[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate
SMILESCc1ccc(N2C(=O)C[C@H](SC(=S)N3C(=O)c4ccccc4C3=O)C2=O)cc1
InChIInChI=1S/C20H14N2O4S2/c1-11-6-8-12(9-7-11)21-16(23)10-15(19(21)26)28-20(27)22-17(24)13-4-2-3-5-14(13)18(22)25/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyDLGYXOXXYWPRTP-HNNXBMFYSA-N
MW410.48 g/mol
LogP2.94
Rot. Bonds2

About [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate

[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate (PubChem CID 2336170) has the molecular formula C20H14N2O4S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate.

Molecular Properties

Compound Name[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate
PubChem CID2336170
Molecular FormulaC20H14N2O4S2
Molecular Weight410.48 g/mol
Exact Mass410.04
IUPAC Name[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate
SMILESCc1ccc(N2C(=O)C[C@H](SC(=S)N3C(=O)c4ccccc4C3=O)C2=O)cc1
InChIInChI=1S/C20H14N2O4S2/c1-11-6-8-12(9-7-11)21-16(23)10-15(19(21)26)28-20(27)22-17(24)13-4-2-3-5-14(13)18(22)25/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyDLGYXOXXYWPRTP-HNNXBMFYSA-N
XLogP2.94
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2888961
(3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 875245
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N,N-diethylcarbamodithioate
CID 695301
(3S)-3-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 1038336
(3S)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1487266
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129799
[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823418
(3S)-3-methyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 124672804
S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
CID 6922468
N-(4-methylphenyl)-2-[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetamide
CID 2146860
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-phenylbenzamide
CID 2951705
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-aminocarbamimidothioate
CID 77059887

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate?
The IUPAC name of [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate (CID 2336170) is [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate.
What is the SMILES notation for [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate?
The canonical SMILES for [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate is Cc1ccc(N2C(=O)C[C@H](SC(=S)N3C(=O)c4ccccc4C3=O)C2=O)cc1.
What is the InChIKey of [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate?
The InChIKey is DLGYXOXXYWPRTP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H14N2O4S2/c1-11-6-8-12(9-7-11)21-16(23)10-15(19(21)26)28-20(27)22-17(24)13-4-2-3-5-14(13)18(22)25/h2-9,15H,10H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate?
[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate has a molecular weight of 410.48 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl] 1,3-dioxoisoindole-2-carbodithioate is sourced from PubChem (CID 2336170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).