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

C12H9N3OS2 — CID 82514693

IUPAC5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccccc1-c1ncc(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C12H9N3OS2/c1-7-4-2-3-5-8(7)11-13-6-9(18-11)10-14-15-12(17)16-10/h2-6H,1H3,(H,15,17)
InChIKeyQNQCOBCVKAEBEA-UHFFFAOYSA-N
MW275.36 g/mol
LogP3.83
Rot. Bonds2

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

5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82514693) has the molecular formula C12H9N3OS2 and a molecular weight of 275.36 g/mol. Its IUPAC name is 5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82514693
Molecular FormulaC12H9N3OS2
Molecular Weight275.36 g/mol
Exact Mass275.02
IUPAC Name5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1ccccc1-c1ncc(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C12H9N3OS2/c1-7-4-2-3-5-8(7)11-13-6-9(18-11)10-14-15-12(17)16-10/h2-6H,1H3,(H,15,17)
InChIKeyQNQCOBCVKAEBEA-UHFFFAOYSA-N
XLogP3.83
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82514693) is 5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is Cc1ccccc1-c1ncc(-c2n[nH]c(=S)o2)s1.
What is the InChIKey of 5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is QNQCOBCVKAEBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS2/c1-7-4-2-3-5-8(7)11-13-6-9(18-11)10-14-15-12(17)16-10/h2-6H,1H3,(H,15,17).
What are the key properties of 5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 275.36 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82514693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).