2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole

C14H13N3O4S — CID 16764816

IUPAC2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccon3)o2)cc1OC
InChIInChI=1S/C14H13N3O4S/c1-18-11-4-3-9(7-12(11)19-2)13-15-16-14(21-13)22-8-10-5-6-20-17-10/h3-7H,8H2,1-2H3
InChIKeyGUGFGADJKCJESF-UHFFFAOYSA-N
MW319.34 g/mol
LogP3.03
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole

2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 16764816) has the molecular formula C14H13N3O4S and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID16764816
Molecular FormulaC14H13N3O4S
Molecular Weight319.34 g/mol
Exact Mass319.06
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccon3)o2)cc1OC
InChIInChI=1S/C14H13N3O4S/c1-18-11-4-3-9(7-12(11)19-2)13-15-16-14(21-13)22-8-10-5-6-20-17-10/h3-7H,8H2,1-2H3
InChIKeyGUGFGADJKCJESF-UHFFFAOYSA-N
XLogP3.03
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 5298267
2-(3,4-dimethoxyphenyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51293931
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 31460895
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848
2-(3,4-dimethoxyphenyl)-5-[2-(2H-triazol-4-yl)ethylsulfanyl]-1,3,4-oxadiazole
CID 126807021
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 7458078
2-(3,4-dimethoxyphenyl)-5-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 51573743
2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60524480
2-(4-chlorophenyl)-5-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 30051927
2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 1164106

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 16764816) is 2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCc3ccon3)o2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is GUGFGADJKCJESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S/c1-18-11-4-3-9(7-12(11)19-2)13-15-16-14(21-13)22-8-10-5-6-20-17-10/h3-7H,8H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 319.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-(1,2-oxazol-3-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 16764816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).