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

C17H13FN2O4S — CID 2079916

IUPAC2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F
InChIInChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3
InChIKeyTUTZKAQTSPMEBI-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.91
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 2079916) has the molecular formula C17H13FN2O4S and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID2079916
Molecular FormulaC17H13FN2O4S
Molecular Weight360.37 g/mol
Exact Mass360.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F
InChIInChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3
InChIKeyTUTZKAQTSPMEBI-UHFFFAOYSA-N
XLogP3.91
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 2079916) is 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1F.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is TUTZKAQTSPMEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4S/c1-21-13-4-2-10(6-12(13)18)8-25-17-20-19-16(24-17)11-3-5-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 360.37 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2079916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).