2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

C17H13N3O2S2 — CID 7816237

IUPAC2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCc3coc(-c4cccs4)n3)o2)cc1
InChIInChI=1S/C17H13N3O2S2/c1-11-4-6-12(7-5-11)15-19-20-17(22-15)24-10-13-9-21-16(18-13)14-3-2-8-23-14/h2-9H,10H2,1H3
InChIKeyNZGRHQYCEMDPOE-UHFFFAOYSA-N
MW355.44 g/mol
LogP5.05
Rot. Bonds5

About 2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole

2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 7816237) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID7816237
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCc3coc(-c4cccs4)n3)o2)cc1
InChIInChI=1S/C17H13N3O2S2/c1-11-4-6-12(7-5-11)15-19-20-17(22-15)24-10-13-9-21-16(18-13)14-3-2-8-23-14/h2-9H,10H2,1H3
InChIKeyNZGRHQYCEMDPOE-UHFFFAOYSA-N
XLogP5.05
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 24670825
N-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 8873886
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 35526015
2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 17437492
2-(3,5-dimethylphenyl)-5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 24675164
2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 39531741
2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 43020956
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111591021
4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-thiophen-2-yl-1,3-oxazole
CID 7625422
N,N-diethyl-4-[4-ethyl-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline
CID 46806138
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7816798
3-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 134018264

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole (CID 7816237) is 2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole is Cc1ccc(-c2nnc(SCc3coc(-c4cccs4)n3)o2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is NZGRHQYCEMDPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-11-4-6-12(7-5-11)15-19-20-17(22-15)24-10-13-9-21-16(18-13)14-3-2-8-23-14/h2-9H,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole?
2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 355.44 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 7816237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).