2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C16H16N2O2S2 — CID 2880512

IUPAC2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCSc1nc2ccc(N3C(=O)C4CCCCC4C3=O)cc2s1
InChIInChI=1S/C16H16N2O2S2/c1-21-16-17-12-7-6-9(8-13(12)22-16)18-14(19)10-4-2-3-5-11(10)15(18)20/h6-8,10-11H,2-5H2,1H3
InChIKeyBGSXOCGHVSTTQK-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.70
Rot. Bonds2

About 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2880512) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2880512
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCSc1nc2ccc(N3C(=O)C4CCCCC4C3=O)cc2s1
InChIInChI=1S/C16H16N2O2S2/c1-21-16-17-12-7-6-9(8-13(12)22-16)18-14(19)10-4-2-3-5-11(10)15(18)20/h6-8,10-11H,2-5H2,1H3
InChIKeyBGSXOCGHVSTTQK-UHFFFAOYSA-N
XLogP3.70
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-2-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10269099
2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 980050
2-[6-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-benzothiazol-2-ylsulfanyl]-N-(2,4,6-trimethyl-phenyl)-acetamide
CID 1036924
1-[4-(1,3-Benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 406670
2-{[6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1,3-benzothiazol-2-yl]thio}-N-(2-ethyl-6-methylphenyl)acetamide
CID 1336800
N-(2,3-dimethylphenyl)-2-[[6-(1,3-dioxo-2-isoindolyl)-1,3-benzothiazol-2-yl]thio]acetamide
CID 1358578
N-(2,5-dimethylphenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 1364079
2-[2-(isopropylthio)-1,3-benzothiazol-6-yl]hexahydro-1H-isoindole-1,3(2H)-dione
CID 2881020
N-[4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 2927301
2-Propyl-pentanoic acid (2-sulfamoyl-benzothiazol-6-yl)-amide
CID 10861185
N-[2-(Benzylsulfanyl)-1,3-benzothiazol-6-YL]acetamide
CID 13526260
N-(2,6-Diethyl-phenyl)-2-[6-((1R,7S)-3,5-dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-benzothiazol-2-ylsulfanyl]-acetamide
CID 15944692

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2880512) is 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CSc1nc2ccc(N3C(=O)C4CCCCC4C3=O)cc2s1.
What is the InChIKey of 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is BGSXOCGHVSTTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-21-16-17-12-7-6-9(8-13(12)22-16)18-14(19)10-4-2-3-5-11(10)15(18)20/h6-8,10-11H,2-5H2,1H3.
What are the key properties of 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 332.45 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2880512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).