2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole

C17H9FN4OS — CID 158953497

IUPAC2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole
SMILES[C-]#[N+]c1ccc(-c2nnc(Cc3nc4c(F)cccc4s3)o2)cc1
InChIInChI=1S/C17H9FN4OS/c1-19-11-7-5-10(6-8-11)17-22-21-14(23-17)9-15-20-16-12(18)3-2-4-13(16)24-15/h2-8H,9H2
InChIKeyJLSHYRREOXVKTJ-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.63
Rot. Bonds3

About 2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole

2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole (PubChem CID 158953497) has the molecular formula C17H9FN4OS and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole
PubChem CID158953497
Molecular FormulaC17H9FN4OS
Molecular Weight336.35 g/mol
Exact Mass336.05
IUPAC Name2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole
SMILES[C-]#[N+]c1ccc(-c2nnc(Cc3nc4c(F)cccc4s3)o2)cc1
InChIInChI=1S/C17H9FN4OS/c1-19-11-7-5-10(6-8-11)17-22-21-14(23-17)9-15-20-16-12(18)3-2-4-13(16)24-15/h2-8H,9H2
InChIKeyJLSHYRREOXVKTJ-UHFFFAOYSA-N
XLogP4.63
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole (CID 158953497) is 2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole is [C-]#[N+]c1ccc(-c2nnc(Cc3nc4c(F)cccc4s3)o2)cc1.
What is the InChIKey of 2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole?
The InChIKey is JLSHYRREOXVKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FN4OS/c1-19-11-7-5-10(6-8-11)17-22-21-14(23-17)9-15-20-16-12(18)3-2-4-13(16)24-15/h2-8H,9H2.
What are the key properties of 2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole?
2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole has a molecular weight of 336.35 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1,3-benzothiazol-2-yl)methyl]-5-(4-isocyanophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 158953497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).