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

C14H13N3OS2 — CID 82428596

IUPAC5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCCc1nc(-c2ccc(C)cc2)sc1-c1n[nH]c(=S)o1
InChIInChI=1S/C14H13N3OS2/c1-3-10-11(12-16-17-14(19)18-12)20-13(15-10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,17,19)
InChIKeyLVRBNHDTCAYXEZ-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.39
Rot. Bonds3

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

5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 82428596) has the molecular formula C14H13N3OS2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID82428596
Molecular FormulaC14H13N3OS2
Molecular Weight303.41 g/mol
Exact Mass303.05
IUPAC Name5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
SMILESCCc1nc(-c2ccc(C)cc2)sc1-c1n[nH]c(=S)o1
InChIInChI=1S/C14H13N3OS2/c1-3-10-11(12-16-17-14(19)18-12)20-13(15-10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,17,19)
InChIKeyLVRBNHDTCAYXEZ-UHFFFAOYSA-N
XLogP4.39
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-ethyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82428626
5-[4-ethyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82428238
5-(4-propyl-2-pyridin-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82431707
5-(4-propyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82432787
5-[2-[2-(dimethylamino)ethyl]-4-ethyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82430663
5-[4-ethyl-2-(methylsulfonylmethyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82429377
5-(2-tert-butyl-4-propyl-1,3-thiazol-5-yl)-3H-1,3,4-oxadiazole-2-thione
CID 82432361
5-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82425807
5-[2-(ethylsulfanylmethyl)-4-propyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82432111
5-[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione
CID 82427369
2-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]acetonitrile
CID 82428583
3-(4-ethyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 82430286

Frequently Asked Questions

What is the IUPAC name of 5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione (CID 82428596) is 5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is CCc1nc(-c2ccc(C)cc2)sc1-c1n[nH]c(=S)o1.
What is the InChIKey of 5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is LVRBNHDTCAYXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS2/c1-3-10-11(12-16-17-14(19)18-12)20-13(15-10)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,17,19).
What are the key properties of 5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione?
5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 303.41 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 82428596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).