2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole

C18H13BrF2N2O4S — CID 55328227

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESFC(F)Oc1ccc(-c2nnc(SCc3cc4c(cc3Br)OCCO4)o2)cc1
InChIInChI=1S/C18H13BrF2N2O4S/c19-13-8-15-14(24-5-6-25-15)7-11(13)9-28-18-23-22-16(27-18)10-1-3-12(4-2-10)26-17(20)21/h1-4,7-8,17H,5-6,9H2
InChIKeyVDJJSIXBOZPJQT-UHFFFAOYSA-N
MW471.28 g/mol
LogP5.16
Rot. Bonds6

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole (PubChem CID 55328227) has the molecular formula C18H13BrF2N2O4S and a molecular weight of 471.28 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
PubChem CID55328227
Molecular FormulaC18H13BrF2N2O4S
Molecular Weight471.28 g/mol
Exact Mass469.97
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
SMILESFC(F)Oc1ccc(-c2nnc(SCc3cc4c(cc3Br)OCCO4)o2)cc1
InChIInChI=1S/C18H13BrF2N2O4S/c19-13-8-15-14(24-5-6-25-15)7-11(13)9-28-18-23-22-16(27-18)10-1-3-12(4-2-10)26-17(20)21/h1-4,7-8,17H,5-6,9H2
InChIKeyVDJJSIXBOZPJQT-UHFFFAOYSA-N
XLogP5.16
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.28
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 42443436
2-[4-(difluoromethoxy)phenyl]-5-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 78835041
2-[4-(difluoromethoxy)phenyl]-5-prop-2-enylsulfanyl-1,3,4-oxadiazole
CID 78765758
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848
2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 17458845
2-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 78765982
4-[[5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139557932
2-[4-(difluoromethoxy)phenyl]-5-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1,3,4-oxadiazole
CID 112787109
2-[4-(difluoromethoxy)phenyl]-5-(2-naphthalen-2-yloxyethylsulfanyl)-1,3,4-oxadiazole
CID 55631559
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 55357187
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 7170619
2-[4-(difluoromethoxy)phenyl]-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 51141982

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole (CID 55328227) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole is FC(F)Oc1ccc(-c2nnc(SCc3cc4c(cc3Br)OCCO4)o2)cc1.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
The InChIKey is VDJJSIXBOZPJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrF2N2O4S/c19-13-8-15-14(24-5-6-25-15)7-11(13)9-28-18-23-22-16(27-18)10-1-3-12(4-2-10)26-17(20)21/h1-4,7-8,17H,5-6,9H2.
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole has a molecular weight of 471.28 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 55328227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).