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

C17H14N2O3S — CID 2564308

IUPAC2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C17H14N2O3S/c1-11-2-4-12(5-3-11)9-23-17-19-18-16(22-17)13-6-7-14-15(8-13)21-10-20-14/h2-8H,9-10H2,1H3
InChIKeyQHJBKEQWTVONSF-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.07
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 2564308) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID2564308
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C17H14N2O3S/c1-11-2-4-12(5-3-11)9-23-17-19-18-16(22-17)13-6-7-14-15(8-13)21-10-20-14/h2-8H,9-10H2,1H3
InChIKeyQHJBKEQWTVONSF-UHFFFAOYSA-N
XLogP4.07
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 2564308) is 2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole is Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is QHJBKEQWTVONSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-11-2-4-12(5-3-11)9-23-17-19-18-16(22-17)13-6-7-14-15(8-13)21-10-20-14/h2-8H,9-10H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 326.38 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2564308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).