2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole

C24H17ClN2O3S — CID 68663499

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(Cl)c5)o4)cc23)cc1
InChIInChI=1S/C24H17ClN2O3S/c1-28-19-8-5-16(6-9-19)21-13-29-22-10-7-17(12-20(21)22)23-26-27-24(30-23)31-14-15-3-2-4-18(25)11-15/h2-13H,14H2,1H3
InChIKeyJDEBDHJTQMYXRS-UHFFFAOYSA-N
MW448.93 g/mol
LogP7.10
Rot. Bonds6

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

2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole (PubChem CID 68663499) has the molecular formula C24H17ClN2O3S and a molecular weight of 448.93 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole
PubChem CID68663499
Molecular FormulaC24H17ClN2O3S
Molecular Weight448.93 g/mol
Exact Mass448.06
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(Cl)c5)o4)cc23)cc1
InChIInChI=1S/C24H17ClN2O3S/c1-28-19-8-5-16(6-9-19)21-13-29-22-10-7-17(12-20(21)22)23-26-27-24(30-23)31-14-15-3-2-4-18(25)11-15/h2-13H,14H2,1H3
InChIKeyJDEBDHJTQMYXRS-UHFFFAOYSA-N
XLogP7.10
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.93
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[(3-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 7241917
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861
2-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 56735072
N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7240897
2-[3-(3-chlorophenyl)-1-benzofuran-5-yl]-5-methyl-1,3,4-oxadiazole
CID 68663578
2-(4-chlorophenyl)-5-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 27920170
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 2281056
[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]methanol
CID 110005231
2-(4-methoxyphenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2579534
2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 78762558
2-(3-chlorophenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7534146
2-(3-chlorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60520620

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole (CID 68663499) is 2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole is COc1ccc(-c2coc3ccc(-c4nnc(SCc5cccc(Cl)c5)o4)cc23)cc1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole?
The InChIKey is JDEBDHJTQMYXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3S/c1-28-19-8-5-16(6-9-19)21-13-29-22-10-7-17(12-20(21)22)23-26-27-24(30-23)31-14-15-3-2-4-18(25)11-15/h2-13H,14H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole?
2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole has a molecular weight of 448.93 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)-1-benzofuran-5-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 68663499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).