2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile

C14H8FN3OS — CID 43609000

IUPAC2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Oc1ccc2scnc2c1N
InChIInChI=1S/C14H8FN3OS/c15-9-2-1-3-10(8(9)6-16)19-11-4-5-12-14(13(11)17)18-7-20-12/h1-5,7H,17H2
InChIKeyVDQJIGIKSLVURX-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.68
Rot. Bonds2

About 2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile

2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile (PubChem CID 43609000) has the molecular formula C14H8FN3OS and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile
PubChem CID43609000
Molecular FormulaC14H8FN3OS
Molecular Weight285.30 g/mol
Exact Mass285.04
IUPAC Name2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1Oc1ccc2scnc2c1N
InChIInChI=1S/C14H8FN3OS/c15-9-2-1-3-10(8(9)6-16)19-11-4-5-12-14(13(11)17)18-7-20-12/h1-5,7H,17H2
InChIKeyVDQJIGIKSLVURX-UHFFFAOYSA-N
XLogP3.68
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile (CID 43609000) is 2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile is N#Cc1c(F)cccc1Oc1ccc2scnc2c1N.
What is the InChIKey of 2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile?
The InChIKey is VDQJIGIKSLVURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3OS/c15-9-2-1-3-10(8(9)6-16)19-11-4-5-12-14(13(11)17)18-7-20-12/h1-5,7H,17H2.
What are the key properties of 2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile?
2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile has a molecular weight of 285.30 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,3-benzothiazol-5-yl)oxy]-6-fluorobenzonitrile is sourced from PubChem (CID 43609000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).