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

C12H9N3O2S2 — CID 3381295

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCc1nnc(SCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C12H9N3O2S2/c1-7-13-14-12(19-7)18-6-15-10(16)8-4-2-3-5-9(8)11(15)17/h2-5H,6H2,1H3
InChIKeyKRNHTNMPNUZQRG-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.19
Rot. Bonds3

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

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione (PubChem CID 3381295) has the molecular formula C12H9N3O2S2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
PubChem CID3381295
Molecular FormulaC12H9N3O2S2
Molecular Weight291.36 g/mol
Exact Mass291.01
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
SMILESCc1nnc(SCN2C(=O)c3ccccc3C2=O)s1
InChIInChI=1S/C12H9N3O2S2/c1-7-13-14-12(19-7)18-6-15-10(16)8-4-2-3-5-9(8)11(15)17/h2-5H,6H2,1H3
InChIKeyKRNHTNMPNUZQRG-UHFFFAOYSA-N
XLogP2.19
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7898068
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]isoindole-1,3-dione
CID 2581597
(6R)-7-(1,3-dioxoisoindol-2-yl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70603319
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanylmethyl]isoindole-1,3-dione
CID 7995267
N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 672788
2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3485548
methyl (E)-2-[3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-3-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
CID 70456728
1-(1-benzofuran-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 60875235
N-(2-aminophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 60875606
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N',N'-diphenylacetohydrazide
CID 3995958
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)isoindole-1,3-dione
CID 766887
2-(ethylsulfanylmethyl)isoindole-1,3-dione
CID 13458998

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione (CID 3381295) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione is Cc1nnc(SCN2C(=O)c3ccccc3C2=O)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
The InChIKey is KRNHTNMPNUZQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S2/c1-7-13-14-12(19-7)18-6-15-10(16)8-4-2-3-5-9(8)11(15)17/h2-5H,6H2,1H3.
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione has a molecular weight of 291.36 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione is sourced from PubChem (CID 3381295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).