[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate

C30H26N4O4S2 — CID 87048559

IUPAC[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
SMILESCC(=O)c1ccc(N2CCN(C(=S)SC3CC(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C3=O)CC2)cc1
InChIInChI=1S/C30H26N4O4S2/c1-19(35)20-6-10-22(11-7-20)32-14-16-33(17-15-32)30(39)40-26-18-27(36)34(29(26)37)23-12-8-21(9-13-23)28-31-24-4-2-3-5-25(24)38-28/h2-13,26H,14-18H2,1H3
InChIKeyDXMXQQOZCFBGHD-UHFFFAOYSA-N
MW570.70 g/mol
LogP5.17
Rot. Bonds5

About [1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate

[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate (PubChem CID 87048559) has the molecular formula C30H26N4O4S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is [1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
PubChem CID87048559
Molecular FormulaC30H26N4O4S2
Molecular Weight570.70 g/mol
Exact Mass570.14
IUPAC Name[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
SMILESCC(=O)c1ccc(N2CCN(C(=S)SC3CC(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C3=O)CC2)cc1
InChIInChI=1S/C30H26N4O4S2/c1-19(35)20-6-10-22(11-7-20)32-14-16-33(17-15-32)30(39)40-26-18-27(36)34(29(26)37)23-12-8-21(9-13-23)28-31-24-4-2-3-5-25(24)38-28/h2-13,26H,14-18H2,1H3
InChIKeyDXMXQQOZCFBGHD-UHFFFAOYSA-N
XLogP5.17
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] (2S,6R)-2,6-dimethylmorpholine-4-carbodithioate
CID 100823418
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate
CID 87048553
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1311200
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione
CID 2928312
N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23101363
(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 125117567
2-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 23997420
[(3S)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl] 4-benzylpiperazine-1-carbodithioate
CID 99129799
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-4-methyl-N-prop-2-enylbenzamide
CID 23832427
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-butan-2-yl-4-fluorobenzamide
CID 23888524
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-cyclopropylbutanamide
CID 23943070
N-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]-N-tert-butyl-3-methylbenzamide
CID 23774560

Frequently Asked Questions

What is the IUPAC name of [1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate?
The IUPAC name of [1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate (CID 87048559) is [1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate.
What is the SMILES notation for [1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate?
The canonical SMILES for [1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate is CC(=O)c1ccc(N2CCN(C(=S)SC3CC(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C3=O)CC2)cc1.
What is the InChIKey of [1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate?
The InChIKey is DXMXQQOZCFBGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4S2/c1-19(35)20-6-10-22(11-7-20)32-14-16-33(17-15-32)30(39)40-26-18-27(36)34(29(26)37)23-12-8-21(9-13-23)28-31-24-4-2-3-5-25(24)38-28/h2-13,26H,14-18H2,1H3.
What are the key properties of [1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate?
[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate has a molecular weight of 570.70 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl] 4-(4-acetylphenyl)piperazine-1-carbodithioate is sourced from PubChem (CID 87048559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).