2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole

C16H7ClF3N3OS — CID 139220791

IUPAC2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1nc2ccc(-c3nnc(-c4cccc(Cl)c4)o3)cc2s1
InChIInChI=1S/C16H7ClF3N3OS/c17-10-3-1-2-8(6-10)13-22-23-14(24-13)9-4-5-11-12(7-9)25-15(21-11)16(18,19)20/h1-7H
InChIKeyWGYQSYJKTPCOIE-UHFFFAOYSA-N
MW381.77 g/mol
LogP5.69
Rot. Bonds2

About 2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole

2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole (PubChem CID 139220791) has the molecular formula C16H7ClF3N3OS and a molecular weight of 381.77 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole
PubChem CID139220791
Molecular FormulaC16H7ClF3N3OS
Molecular Weight381.77 g/mol
Exact Mass381.00
IUPAC Name2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1nc2ccc(-c3nnc(-c4cccc(Cl)c4)o3)cc2s1
InChIInChI=1S/C16H7ClF3N3OS/c17-10-3-1-2-8(6-10)13-22-23-14(24-13)9-4-5-11-12(7-9)25-15(21-11)16(18,19)20/h1-7H
InChIKeyWGYQSYJKTPCOIE-UHFFFAOYSA-N
XLogP5.69
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.77
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole (CID 139220791) is 2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole is FC(F)(F)c1nc2ccc(-c3nnc(-c4cccc(Cl)c4)o3)cc2s1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole?
The InChIKey is WGYQSYJKTPCOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7ClF3N3OS/c17-10-3-1-2-8(6-10)13-22-23-14(24-13)9-4-5-11-12(7-9)25-15(21-11)16(18,19)20/h1-7H.
What are the key properties of 2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole?
2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole has a molecular weight of 381.77 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 139220791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).