2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione

C13H11N3O2S3 — CID 1259407

IUPAC2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESCSc1nsc(SCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C13H11N3O2S3/c1-19-12-14-13(21-15-12)20-7-6-16-10(17)8-4-2-3-5-9(8)11(16)18/h2-5H,6-7H2,1H3
InChIKeyMRKPAHFVJUKDEW-UHFFFAOYSA-N
MW337.45 g/mol
LogP2.65
Rot. Bonds5

About 2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione

2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione (PubChem CID 1259407) has the molecular formula C13H11N3O2S3 and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione
PubChem CID1259407
Molecular FormulaC13H11N3O2S3
Molecular Weight337.45 g/mol
Exact Mass337.00
IUPAC Name2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione
SMILESCSc1nsc(SCCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C13H11N3O2S3/c1-19-12-14-13(21-15-12)20-7-6-16-10(17)8-4-2-3-5-9(8)11(16)18/h2-5H,6-7H2,1H3
InChIKeyMRKPAHFVJUKDEW-UHFFFAOYSA-N
XLogP2.65
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

N-(9,10-dioxoanthracen-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 6492795
2-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 17455138
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7898068
2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3485548
2-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]isoindole-1,3-dione
CID 9422565
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(2-propan-2-ylsulfanylethyl)isoindole-1,3-dione
CID 13459000
2-[2-(methylaminosulfanyl)ethyl]isoindole-1,3-dione
CID 146639828
2-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethyl]isoindole-1,3-dione
CID 1190211
2-[2-(2,5-difluorophenyl)sulfanylethyl]isoindole-1,3-dione
CID 8869917
2-[6-[6-(1,3-dioxoisoindol-2-yl)hexyldisulfanyl]hexyl]isoindole-1,3-dione
CID 15499684
2-[2-(1-propan-2-yltetrazol-5-yl)sulfanylethyl]isoindole-1,3-dione
CID 27138926

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione (CID 1259407) is 2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione is CSc1nsc(SCCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of 2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione?
The InChIKey is MRKPAHFVJUKDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S3/c1-19-12-14-13(21-15-12)20-7-6-16-10(17)8-4-2-3-5-9(8)11(16)18/h2-5H,6-7H2,1H3.
What are the key properties of 2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione?
2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione has a molecular weight of 337.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 1259407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).