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

C12H8ClN3OS2 — CID 82425807

IUPAC5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nc(-c2ccccc2Cl)sc1-c1n[nH]c(=S)o1
InChIInChI=1S/C12H8ClN3OS2/c1-6-9(10-15-16-12(18)17-10)19-11(14-6)7-4-2-3-5-8(7)13/h2-5H,1H3,(H,16,18)
InChIKeyOCVBMVXXPDLJPY-UHFFFAOYSA-N
MW309.80 g/mol
LogP4.48
Rot. Bonds2

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

5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82425807) has the molecular formula C12H8ClN3OS2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82425807
Molecular FormulaC12H8ClN3OS2
Molecular Weight309.80 g/mol
Exact Mass308.98
IUPAC Name5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCc1nc(-c2ccccc2Cl)sc1-c1n[nH]c(=S)o1
InChIInChI=1S/C12H8ClN3OS2/c1-6-9(10-15-16-12(18)17-10)19-11(14-6)7-4-2-3-5-8(7)13/h2-5H,1H3,(H,16,18)
InChIKeyOCVBMVXXPDLJPY-UHFFFAOYSA-N
XLogP4.48
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 54.48
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-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82425807) is 5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is Cc1nc(-c2ccccc2Cl)sc1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is OCVBMVXXPDLJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3OS2/c1-6-9(10-15-16-12(18)17-10)19-11(14-6)7-4-2-3-5-8(7)13/h2-5H,1H3,(H,16,18).
What are the key properties of 5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 309.80 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82425807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).