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

C16H7F3N4O3S — CID 139220786

IUPAC2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3nc4cc(C(F)(F)F)ccc4s3)o2)cc1
InChIInChI=1S/C16H7F3N4O3S/c17-16(18,19)9-3-6-12-11(7-9)20-15(27-12)14-22-21-13(26-14)8-1-4-10(5-2-8)23(24)25/h1-7H
InChIKeyAEYSAUAQUPWZBQ-UHFFFAOYSA-N
MW392.32 g/mol
LogP4.94
Rot. Bonds3

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

2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole (PubChem CID 139220786) has the molecular formula C16H7F3N4O3S and a molecular weight of 392.32 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
PubChem CID139220786
Molecular FormulaC16H7F3N4O3S
Molecular Weight392.32 g/mol
Exact Mass392.02
IUPAC Name2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3nc4cc(C(F)(F)F)ccc4s3)o2)cc1
InChIInChI=1S/C16H7F3N4O3S/c17-16(18,19)9-3-6-12-11(7-9)20-15(27-12)14-22-21-13(26-14)8-1-4-10(5-2-8)23(24)25/h1-7H
InChIKeyAEYSAUAQUPWZBQ-UHFFFAOYSA-N
XLogP4.94
TPSA94.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-Isopropylthiazol-2-yl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 46202519
2-Phenyl-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole
CID 12208031
2-(4-Nitrophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole
CID 12208033
2-Phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
CID 139220783
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-[6-(Trifluoromethyl)-1,3-benzothiazol-2-yl]-5-[3-[5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 57865139
2-[5-(Trifluoromethyl)-1,3-benzothiazol-2-yl]-5-[3-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 57865141
2-(5-Methyl-1,3-benzothiazol-2-yl)-5-[3-[5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 68188080
2-(1,3-Benzothiazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 135335716
2-[(4-Fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole
CID 158953497
2-(1,3-Benzothiazol-2-yl)-5-phenyl-1,3,4-oxadiazole
CID 12208011

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole (CID 139220786) is 2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole is O=[N+]([O-])c1ccc(-c2nnc(-c3nc4cc(C(F)(F)F)ccc4s3)o2)cc1.
What is the InChIKey of 2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole?
The InChIKey is AEYSAUAQUPWZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F3N4O3S/c17-16(18,19)9-3-6-12-11(7-9)20-15(27-12)14-22-21-13(26-14)8-1-4-10(5-2-8)23(24)25/h1-7H.
What are the key properties of 2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole?
2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole has a molecular weight of 392.32 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 139220786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).