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

C10H11N3O2S2 — CID 82426632

IUPAC5-[4-methyl-2-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nc(C2CCCO2)sc1-c1n[nH]c(=S)o1
InChIInChI=1S/C10H11N3O2S2/c1-5-7(8-12-13-10(16)15-8)17-9(11-5)6-3-2-4-14-6/h6H,2-4H2,1H3,(H,13,16)
InChIKeyTZJJVGWYNZTUIN-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.02
Rot. Bonds2

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

5-[4-methyl-2-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82426632) has the molecular formula C10H11N3O2S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is 5-[4-methyl-2-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-methyl-2-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82426632
Molecular FormulaC10H11N3O2S2
Molecular Weight269.35 g/mol
Exact Mass269.03
IUPAC Name5-[4-methyl-2-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nc(C2CCCO2)sc1-c1n[nH]c(=S)o1
InChIInChI=1S/C10H11N3O2S2/c1-5-7(8-12-13-10(16)15-8)17-9(11-5)6-3-2-4-14-6/h6H,2-4H2,1H3,(H,13,16)
InChIKeyTZJJVGWYNZTUIN-UHFFFAOYSA-N
XLogP3.02
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-methyl-2-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82426632) is 5-[4-methyl-2-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-methyl-2-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-methyl-2-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is Cc1nc(C2CCCO2)sc1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-[4-methyl-2-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is TZJJVGWYNZTUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S2/c1-5-7(8-12-13-10(16)15-8)17-9(11-5)6-3-2-4-14-6/h6H,2-4H2,1H3,(H,13,16).
What are the key properties of 5-[4-methyl-2-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[4-methyl-2-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 269.35 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-2-(oxolan-2-yl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82426632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).