2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole

C17H14Cl2N2O3S — CID 9067334

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)c(OC)c1
InChIInChI=1S/C17H14Cl2N2O3S/c1-22-12-5-6-13(15(8-12)23-2)16-20-21-17(24-16)25-9-10-3-4-11(18)7-14(10)19/h3-8H,9H2,1-2H3
InChIKeyNJLPGVDOQIRSAX-UHFFFAOYSA-N
MW397.28 g/mol
LogP5.35
Rot. Bonds6

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole

2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 9067334) has the molecular formula C17H14Cl2N2O3S and a molecular weight of 397.28 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID9067334
Molecular FormulaC17H14Cl2N2O3S
Molecular Weight397.28 g/mol
Exact Mass396.01
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)c(OC)c1
InChIInChI=1S/C17H14Cl2N2O3S/c1-22-12-5-6-13(15(8-12)23-2)16-20-21-17(24-16)25-9-10-3-4-11(18)7-14(10)19/h3-8H,9H2,1-2H3
InChIKeyNJLPGVDOQIRSAX-UHFFFAOYSA-N
XLogP5.35
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.28
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-fluorobenzonitrile
CID 17484207
2-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 7648148
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 7534211
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 24661659
2-(2,4-dimethoxyphenyl)-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 47073144
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 92531410
N-[[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,4-dimethoxyphenyl)-N-methylmethanamine
CID 47521064
2-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 34720386
2-(2,4-dichlorophenyl)-5-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92644913
N-(3,4-difluorophenyl)-2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7661300
2-(chloromethyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 18070785
S-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl] 2-phenylethanethioate
CID 9067347

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole (CID 9067334) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)c(OC)c1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is NJLPGVDOQIRSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O3S/c1-22-12-5-6-13(15(8-12)23-2)16-20-21-17(24-16)25-9-10-3-4-11(18)7-14(10)19/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole?
2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 397.28 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 9067334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).