2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole

C20H16ClN3O2S — CID 16605178

IUPAC2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCc3cc(-c4ccc(Cl)cc4)no3)o2)cc1C
InChIInChI=1S/C20H16ClN3O2S/c1-12-3-4-15(9-13(12)2)19-22-23-20(25-19)27-11-17-10-18(24-26-17)14-5-7-16(21)8-6-14/h3-10H,11H2,1-2H3
InChIKeyDWNMLUJQYWMYLR-UHFFFAOYSA-N
MW397.89 g/mol
LogP5.95
Rot. Bonds5

About 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole

2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole (PubChem CID 16605178) has the molecular formula C20H16ClN3O2S and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
PubChem CID16605178
Molecular FormulaC20H16ClN3O2S
Molecular Weight397.89 g/mol
Exact Mass397.07
IUPAC Name2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc(SCc3cc(-c4ccc(Cl)cc4)no3)o2)cc1C
InChIInChI=1S/C20H16ClN3O2S/c1-12-3-4-15(9-13(12)2)19-22-23-20(25-19)27-11-17-10-18(24-26-17)14-5-7-16(21)8-6-14/h3-10H,11H2,1-2H3
InChIKeyDWNMLUJQYWMYLR-UHFFFAOYSA-N
XLogP5.95
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.89
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 7805688
2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 7412473
2-(4-chlorophenyl)-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 3164486
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
5-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-3-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 71926417
N-(5-chloro-2-fluorophenyl)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7403177
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7816798
2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 54132706
2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 78762558
3-(4-chlorophenyl)sulfanyl-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 41375407
6-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 7631405
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole (CID 16605178) is 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc(SCc3cc(-c4ccc(Cl)cc4)no3)o2)cc1C.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
The InChIKey is DWNMLUJQYWMYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2S/c1-12-3-4-15(9-13(12)2)19-22-23-20(25-19)27-11-17-10-18(24-26-17)14-5-7-16(21)8-6-14/h3-10H,11H2,1-2H3.
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole?
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole has a molecular weight of 397.89 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 16605178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).