2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole

C20H17N3OS2 — CID 38867895

IUPAC2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCc3csc(Cc4ccccc4)n3)o2)c1
InChIInChI=1S/C20H17N3OS2/c1-14-6-5-9-16(10-14)19-22-23-20(24-19)26-13-17-12-25-18(21-17)11-15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3
InChIKeyGTFRTFHVIKTZBI-UHFFFAOYSA-N
MW379.51 g/mol
LogP5.38
Rot. Bonds6

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

2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 38867895) has the molecular formula C20H17N3OS2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID38867895
Molecular FormulaC20H17N3OS2
Molecular Weight379.51 g/mol
Exact Mass379.08
IUPAC Name2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCc3csc(Cc4ccccc4)n3)o2)c1
InChIInChI=1S/C20H17N3OS2/c1-14-6-5-9-16(10-14)19-22-23-20(24-19)26-13-17-12-25-18(21-17)11-15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3
InChIKeyGTFRTFHVIKTZBI-UHFFFAOYSA-N
XLogP5.38
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.51
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-bromophenyl)-1,3,4-oxadiazole
CID 38873588
2-(3-methylphenyl)-5-(2-phenylethylsulfanyl)-1,3,4-oxadiazole
CID 858898
2-benzyl-4-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 43075355
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
N-(4-methoxyphenyl)-4-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-amine
CID 7651066
2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 46435510
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 7818158
2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 861640
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550
2-benzyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 38870013
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 9263800
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 9345632

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 38867895) is 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc(SCc3csc(Cc4ccccc4)n3)o2)c1.
What is the InChIKey of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is GTFRTFHVIKTZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3OS2/c1-14-6-5-9-16(10-14)19-22-23-20(24-19)26-13-17-12-25-18(21-17)11-15-7-3-2-4-8-15/h2-10,12H,11,13H2,1H3.
What are the key properties of 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 379.51 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-5-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 38867895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).