5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole

C18H11F2N3OS — CID 53035888

IUPAC5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(-c3noc(-c4ccc(F)c(F)c4)n3)cc2)cs1
InChIInChI=1S/C18H11F2N3OS/c1-10-21-16(9-25-10)11-2-4-12(5-3-11)17-22-18(24-23-17)13-6-7-14(19)15(20)8-13/h2-9H,1H3
InChIKeyIUPXJSHLHSACBU-UHFFFAOYSA-N
MW355.37 g/mol
LogP5.11
Rot. Bonds3

About 5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole

5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole (PubChem CID 53035888) has the molecular formula C18H11F2N3OS and a molecular weight of 355.37 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
PubChem CID53035888
Molecular FormulaC18H11F2N3OS
Molecular Weight355.37 g/mol
Exact Mass355.06
IUPAC Name5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole
SMILESCc1nc(-c2ccc(-c3noc(-c4ccc(F)c(F)c4)n3)cc2)cs1
InChIInChI=1S/C18H11F2N3OS/c1-10-21-16(9-25-10)11-2-4-12(5-3-11)17-22-18(24-23-17)13-6-7-14(19)15(20)8-13/h2-9H,1H3
InChIKeyIUPXJSHLHSACBU-UHFFFAOYSA-N
XLogP5.11
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.37
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole (CID 53035888) is 5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole is Cc1nc(-c2ccc(-c3noc(-c4ccc(F)c(F)c4)n3)cc2)cs1.
What is the InChIKey of 5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole?
The InChIKey is IUPXJSHLHSACBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3OS/c1-10-21-16(9-25-10)11-2-4-12(5-3-11)17-22-18(24-23-17)13-6-7-14(19)15(20)8-13/h2-9H,1H3.
What are the key properties of 5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole?
5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole has a molecular weight of 355.37 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 53035888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).