2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole

C20H15F2N3OS2 — CID 71905203

IUPAC2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2nnc(SC(c3ccc(F)cc3)c3ccc(F)cc3)o2)cs1
InChIInChI=1S/C20H15F2N3OS2/c1-12-23-17(11-27-12)10-18-24-25-20(26-18)28-19(13-2-6-15(21)7-3-13)14-4-8-16(22)9-5-14/h2-9,11,19H,10H2,1H3
InChIKeyCMKNSQBSOHCCIO-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.59
Rot. Bonds6

About 2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole

2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole (PubChem CID 71905203) has the molecular formula C20H15F2N3OS2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
PubChem CID71905203
Molecular FormulaC20H15F2N3OS2
Molecular Weight415.49 g/mol
Exact Mass415.06
IUPAC Name2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
SMILESCc1nc(Cc2nnc(SC(c3ccc(F)cc3)c3ccc(F)cc3)o2)cs1
InChIInChI=1S/C20H15F2N3OS2/c1-12-23-17(11-27-12)10-18-24-25-20(26-18)28-19(13-2-6-15(21)7-3-13)14-4-8-16(22)9-5-14/h2-9,11,19H,10H2,1H3
InChIKeyCMKNSQBSOHCCIO-UHFFFAOYSA-N
XLogP5.59
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

(2R)-N-(2-chloro-4-fluorophenyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7810492
1-(4-methylphenyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 31801924
N-(2-fluorophenyl)-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 42896417
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 7810645
(2S)-N-ethyl-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8600832
N-methyl-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7810425
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7810373
(2R)-N-cyclopropyl-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7810568
2-(9H-fluoren-9-ylsulfanyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole
CID 7810525
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole
CID 133427738
N-[1-(3,4-dichlorophenyl)ethyl]-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 112777666
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(oxolan-2-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 47095095

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole (CID 71905203) is 2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole is Cc1nc(Cc2nnc(SC(c3ccc(F)cc3)c3ccc(F)cc3)o2)cs1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is CMKNSQBSOHCCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3OS2/c1-12-23-17(11-27-12)10-18-24-25-20(26-18)28-19(13-2-6-15(21)7-3-13)14-4-8-16(22)9-5-14/h2-9,11,19H,10H2,1H3.
What are the key properties of 2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole?
2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 415.49 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methylsulfanyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71905203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).