2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C18H17ClN2O4S — CID 7458545

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C18H17ClN2O4S/c1-22-14-8-12(9-15(23-2)16(14)24-3)17-20-21-18(25-17)26-10-11-4-6-13(19)7-5-11/h4-9H,10H2,1-3H3
InChIKeyDHCGWOLZTMNQMY-UHFFFAOYSA-N
MW392.86 g/mol
LogP4.71
Rot. Bonds7

About 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 7458545) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID7458545
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C18H17ClN2O4S/c1-22-14-8-12(9-15(23-2)16(14)24-3)17-20-21-18(25-17)26-10-11-4-6-13(19)7-5-11/h4-9H,10H2,1-3H3
InChIKeyDHCGWOLZTMNQMY-UHFFFAOYSA-N
XLogP4.71
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861
2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 6481522
2-prop-2-enylsulfanyl-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 2274823
2-chloro-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 82367352
N-(4-chloro-2-fluorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536659
1-(4-chlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 16560250
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 27912722
2-benzylsulfanyl-5-[2-(3,4,5-trimethoxyphenyl)-3H-benzimidazol-5-yl]-1,3,4-oxadiazole
CID 172640598
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 16536541
N-[(4-methoxyphenyl)methyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536681
N-(2,4,6-trichlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2524171

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 7458545) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc(OC)c1OC.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is DHCGWOLZTMNQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-22-14-8-12(9-15(23-2)16(14)24-3)17-20-21-18(25-17)26-10-11-4-6-13(19)7-5-11/h4-9H,10H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 392.86 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 7458545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).