5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

C8H9N3O3S3 — CID 82426421

IUPAC5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nc(CS(C)(=O)=O)sc1-c1n[nH]c(=S)o1
InChIInChI=1S/C8H9N3O3S3/c1-4-6(7-10-11-8(15)14-7)16-5(9-4)3-17(2,12)13/h3H2,1-2H3,(H,11,15)
InChIKeyFAPKHOBPIHOITK-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.71
Rot. Bonds3

About 5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione

5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82426421) has the molecular formula C8H9N3O3S3 and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82426421
Molecular FormulaC8H9N3O3S3
Molecular Weight291.38 g/mol
Exact Mass290.98
IUPAC Name5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nc(CS(C)(=O)=O)sc1-c1n[nH]c(=S)o1
InChIInChI=1S/C8H9N3O3S3/c1-4-6(7-10-11-8(15)14-7)16-5(9-4)3-17(2,12)13/h3H2,1-2H3,(H,11,15)
InChIKeyFAPKHOBPIHOITK-UHFFFAOYSA-N
XLogP1.71
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82426421) is 5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is Cc1nc(CS(C)(=O)=O)sc1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is FAPKHOBPIHOITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S3/c1-4-6(7-10-11-8(15)14-7)16-5(9-4)3-17(2,12)13/h3H2,1-2H3,(H,11,15).
What are the key properties of 5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 291.38 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82426421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).