2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione

C16H16N4O2S3 — CID 164622653

IUPAC2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(c2nssc2=S)CC1
InChIInChI=1S/C16H16N4O2S3/c21-14-11-3-1-2-4-12(11)15(22)20(14)10-7-18-5-8-19(9-6-18)13-16(23)24-25-17-13/h1-4H,5-10H2
InChIKeyKTMKDWHFFOKEQF-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.35
Rot. Bonds4

About 2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 164622653) has the molecular formula C16H16N4O2S3 and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID164622653
Molecular FormulaC16H16N4O2S3
Molecular Weight392.53 g/mol
Exact Mass392.04
IUPAC Name2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCN1CCN(c2nssc2=S)CC1
InChIInChI=1S/C16H16N4O2S3/c21-14-11-3-1-2-4-12(11)15(22)20(14)10-7-18-5-8-19(9-6-18)13-16(23)24-25-17-13/h1-4H,5-10H2
InChIKeyKTMKDWHFFOKEQF-UHFFFAOYSA-N
XLogP2.35
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.35
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

2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
2-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088495
2-[2-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 163346191
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 9390005
2-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 69480980
2-[2-(4-methylpiperidin-1-yl)ethyl]isoindole-1,3-dione
CID 8557612
2-[2-(4-benzhydrylpiperazin-1-yl)ethyl]isoindole-1,3-dione
CID 14295610
2-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-4,4-dimethylisoquinoline-1,3-dione
CID 10873758
2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione
CID 139959542
2-[2-(4-aminopiperidin-1-yl)ethyl]isoindole-1,3-dione;dihydrochloride
CID 127021054
2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 8547900
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 164622653) is 2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCN1CCN(c2nssc2=S)CC1.
What is the InChIKey of 2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is KTMKDWHFFOKEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S3/c21-14-11-3-1-2-4-12(11)15(22)20(14)10-7-18-5-8-19(9-6-18)13-16(23)24-25-17-13/h1-4H,5-10H2.
What are the key properties of 2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 392.53 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-sulfanylidenedithiazol-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 164622653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).