2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole

C18H12ClN3OS2 — CID 9263800

IUPAC2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESClc1ccc(-c2nc(CSc3nnc(-c4ccccc4)o3)cs2)cc1
InChIInChI=1S/C18H12ClN3OS2/c19-14-8-6-13(7-9-14)17-20-15(10-24-17)11-25-18-22-21-16(23-18)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyFMKXVDAXLRQFSD-UHFFFAOYSA-N
MW385.90 g/mol
LogP5.81
Rot. Bonds5

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

2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 9263800) has the molecular formula C18H12ClN3OS2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID9263800
Molecular FormulaC18H12ClN3OS2
Molecular Weight385.90 g/mol
Exact Mass385.01
IUPAC Name2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
SMILESClc1ccc(-c2nc(CSc3nnc(-c4ccccc4)o3)cs2)cc1
InChIInChI=1S/C18H12ClN3OS2/c19-14-8-6-13(7-9-14)17-20-15(10-24-17)11-25-18-22-21-16(23-18)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyFMKXVDAXLRQFSD-UHFFFAOYSA-N
XLogP5.81
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.90
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole (CID 9263800) is 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole is Clc1ccc(-c2nc(CSc3nnc(-c4ccccc4)o3)cs2)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is FMKXVDAXLRQFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS2/c19-14-8-6-13(7-9-14)17-20-15(10-24-17)11-25-18-22-21-16(23-18)12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole?
2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 385.90 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 9263800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).