2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole

C16H8F3N3OS — CID 139220783

IUPAC2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc2sc(-c3nnc(-c4ccccc4)o3)nc2c1
InChIInChI=1S/C16H8F3N3OS/c17-16(18,19)10-6-7-12-11(8-10)20-15(24-12)14-22-21-13(23-14)9-4-2-1-3-5-9/h1-8H
InChIKeyNQHDWWIOTFALHQ-UHFFFAOYSA-N
MW347.32 g/mol
LogP5.03
Rot. Bonds2

About 2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole

2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole (PubChem CID 139220783) has the molecular formula C16H8F3N3OS and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
PubChem CID139220783
Molecular FormulaC16H8F3N3OS
Molecular Weight347.32 g/mol
Exact Mass347.03
IUPAC Name2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc2sc(-c3nnc(-c4ccccc4)o3)nc2c1
InChIInChI=1S/C16H8F3N3OS/c17-16(18,19)10-6-7-12-11(8-10)20-15(24-12)14-22-21-13(23-14)9-4-2-1-3-5-9/h1-8H
InChIKeyNQHDWWIOTFALHQ-UHFFFAOYSA-N
XLogP5.03
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.32
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 2570528
N-(5-phenyl-1,3,4-oxadiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 4121843
2-[4-(1,3-Benzothiazol-2-yl)phenyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 156009621
2-([4-[(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methyl)-1,3-benzothiazole
CID 9390285
2-[[2-(1,3-Benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 4788904
2-[4-(1,3-Benzothiazol-2-yl)phenyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 156016534
2-Phenyl-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole
CID 12208031
2-(4-Chlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
CID 139220784
2-(3-Chlorophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
CID 139220785
2-(4-Nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
CID 139220786
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7836444
2-[1-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 16296170

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole (CID 139220783) is 2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole is FC(F)(F)c1ccc2sc(-c3nnc(-c4ccccc4)o3)nc2c1.
What is the InChIKey of 2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole?
The InChIKey is NQHDWWIOTFALHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N3OS/c17-16(18,19)10-6-7-12-11(8-10)20-15(24-12)14-22-21-13(23-14)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole?
2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole has a molecular weight of 347.32 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 139220783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).