2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole

C17H13ClN2O4S — CID 51279943

IUPAC2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2cc(Cl)c3c(c2)OCO3)o1
InChIInChI=1S/C17H13ClN2O4S/c1-21-13-5-3-2-4-11(13)16-19-20-17(24-16)25-8-10-6-12(18)15-14(7-10)22-9-23-15/h2-7H,8-9H2,1H3
InChIKeyOFACFDWEIYUCQR-UHFFFAOYSA-N
MW376.82 g/mol
LogP4.42
Rot. Bonds5

About 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole

2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 51279943) has the molecular formula C17H13ClN2O4S and a molecular weight of 376.82 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID51279943
Molecular FormulaC17H13ClN2O4S
Molecular Weight376.82 g/mol
Exact Mass376.03
IUPAC Name2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2cc(Cl)c3c(c2)OCO3)o1
InChIInChI=1S/C17H13ClN2O4S/c1-21-13-5-3-2-4-11(13)16-19-20-17(24-16)25-8-10-6-12(18)15-14(7-10)22-9-23-15/h2-7H,8-9H2,1H3
InChIKeyOFACFDWEIYUCQR-UHFFFAOYSA-N
XLogP4.42
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole (CID 51279943) is 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole is COc1ccccc1-c1nnc(SCc2cc(Cl)c3c(c2)OCO3)o1.
What is the InChIKey of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is OFACFDWEIYUCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4S/c1-21-13-5-3-2-4-11(13)16-19-20-17(24-16)25-8-10-6-12(18)15-14(7-10)22-9-23-15/h2-7H,8-9H2,1H3.
What are the key properties of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 376.82 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 51279943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).