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

C12H9N3O2S3 — CID 7898068

IUPAC2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCSc1nnc(SCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C12H9N3O2S3/c1-18-11-13-14-12(20-11)19-6-15-9(16)7-4-2-3-5-8(7)10(15)17/h2-5H,6H2,1H3
InChIKeyFMESUGZIEVLBAD-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.61
Rot. Bonds4

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

2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 7898068) has the molecular formula C12H9N3O2S3 and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID7898068
Molecular FormulaC12H9N3O2S3
Molecular Weight323.42 g/mol
Exact Mass322.99
IUPAC Name2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCSc1nnc(SCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C12H9N3O2S3/c1-18-11-13-14-12(20-11)19-6-15-9(16)7-4-2-3-5-8(7)10(15)17/h2-5H,6H2,1H3
InChIKeyFMESUGZIEVLBAD-UHFFFAOYSA-N
XLogP2.61
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione (CID 7898068) is 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione is CSc1nnc(SCN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is FMESUGZIEVLBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S3/c1-18-11-13-14-12(20-11)19-6-15-9(16)7-4-2-3-5-8(7)10(15)17/h2-5H,6H2,1H3.
What are the key properties of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 323.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 7898068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).