2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

C21H19ClN4O4S — CID 24597534

IUPAC2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(CSc3nccn3-c3ccc(Cl)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C21H19ClN4O4S/c1-27-16-10-13(11-17(28-2)19(16)29-3)20-25-24-18(30-20)12-31-21-23-8-9-26(21)15-6-4-14(22)5-7-15/h4-11H,12H2,1-3H3
InChIKeyKKJHHMZDALEWSA-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.89
Rot. Bonds8

About 2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 24597534) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID24597534
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Name2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1cc(-c2nnc(CSc3nccn3-c3ccc(Cl)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C21H19ClN4O4S/c1-27-16-10-13(11-17(28-2)19(16)29-3)20-25-24-18(30-20)12-31-21-23-8-9-26(21)15-6-4-14(22)5-7-15/h4-11H,12H2,1-3H3
InChIKeyKKJHHMZDALEWSA-UHFFFAOYSA-N
XLogP4.89
TPSA84.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(1-methylimidazol-2-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7364402
2-(4-methoxyphenyl)-5-[[1-(3-methylphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 33011957
2-[(4-chlorophenyl)methylsulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7458545
2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 30037146
2-[(2,5-dichlorophenoxy)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 7431819
2-[(4-phenylphenyl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 60519118
2-[[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 18139087
2-[[1-(4-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazole
CID 26968857
2-(5-bromofuran-2-yl)-5-[[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 30037136
2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16601553
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 55309108
2-chloro-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 82367352

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole (CID 24597534) is 2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is COc1cc(-c2nnc(CSc3nccn3-c3ccc(Cl)cc3)o2)cc(OC)c1OC.
What is the InChIKey of 2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is KKJHHMZDALEWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-27-16-10-13(11-17(28-2)19(16)29-3)20-25-24-18(30-20)12-31-21-23-8-9-26(21)15-6-4-14(22)5-7-15/h4-11H,12H2,1-3H3.
What are the key properties of 2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole?
2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 458.93 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)imidazol-2-yl]sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 24597534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).