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

C19H17BrN2O5S — CID 42443436

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2nnc(SCc3cc4c(cc3Br)OCCO4)o2)c1
InChIInChI=1S/C19H17BrN2O5S/c1-23-13-5-11(6-14(8-13)24-2)18-21-22-19(27-18)28-10-12-7-16-17(9-15(12)20)26-4-3-25-16/h5-9H,3-4,10H2,1-2H3
InChIKeyODABONYREVAJFO-UHFFFAOYSA-N
MW465.33 g/mol
LogP4.58
Rot. Bonds6

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

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 42443436) has the molecular formula C19H17BrN2O5S and a molecular weight of 465.33 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID42443436
Molecular FormulaC19H17BrN2O5S
Molecular Weight465.33 g/mol
Exact Mass464.00
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(OC)cc(-c2nnc(SCc3cc4c(cc3Br)OCCO4)o2)c1
InChIInChI=1S/C19H17BrN2O5S/c1-23-13-5-11(6-14(8-13)24-2)18-21-22-19(27-18)28-10-12-7-16-17(9-15(12)20)26-4-3-25-16/h5-9H,3-4,10H2,1-2H3
InChIKeyODABONYREVAJFO-UHFFFAOYSA-N
XLogP4.58
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-[4-(difluoromethoxy)phenyl]-1,3,4-oxadiazole
CID 55328227
2-(3,5-dimethoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4822853
2-(3,5-dimethoxyphenyl)-5-[(2-ethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 4794491
2-(3,5-dimethoxyphenyl)-5-[(2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7683400
2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 86806278
2-(3,5-dimethoxyphenyl)-5-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7683396
2-(3,5-dimethoxyphenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 8602753
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31838810
4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 4823724
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 4823844
3-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 6978509
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 7170619

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole (CID 42443436) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(OC)cc(-c2nnc(SCc3cc4c(cc3Br)OCCO4)o2)c1.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is ODABONYREVAJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O5S/c1-23-13-5-11(6-14(8-13)24-2)18-21-22-19(27-18)28-10-12-7-16-17(9-15(12)20)26-4-3-25-16/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 465.33 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 42443436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).