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

C7H7N3OS3 — CID 82423287

IUPAC5-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCSCc1ncc(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C7H7N3OS3/c1-13-3-5-8-2-4(14-5)6-9-10-7(12)11-6/h2H,3H2,1H3,(H,10,12)
InChIKeyXIQJGDGODAOUIK-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.72
Rot. Bonds3

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

5-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82423287) has the molecular formula C7H7N3OS3 and a molecular weight of 245.35 g/mol. Its IUPAC name is 5-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82423287
Molecular FormulaC7H7N3OS3
Molecular Weight245.35 g/mol
Exact Mass244.98
IUPAC Name5-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCSCc1ncc(-c2n[nH]c(=S)o2)s1
InChIInChI=1S/C7H7N3OS3/c1-13-3-5-8-2-4(14-5)6-9-10-7(12)11-6/h2H,3H2,1H3,(H,10,12)
InChIKeyXIQJGDGODAOUIK-UHFFFAOYSA-N
XLogP2.72
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.72
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-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82423287) is 5-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is CSCc1ncc(-c2n[nH]c(=S)o2)s1.
What is the InChIKey of 5-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is XIQJGDGODAOUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3OS3/c1-13-3-5-8-2-4(14-5)6-9-10-7(12)11-6/h2H,3H2,1H3,(H,10,12).
What are the key properties of 5-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 245.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82423287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).