6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile

C14H8FN3OS — CID 141270583

IUPAC6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile
SMILESN#Cc1c(Oc2ccc(F)c(N)c2)ccc2ncsc12
InChIInChI=1S/C14H8FN3OS/c15-10-2-1-8(5-11(10)17)19-13-4-3-12-14(9(13)6-16)20-7-18-12/h1-5,7H,17H2
InChIKeyHMJJNGFZIFUVKN-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.68
Rot. Bonds2

About 6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile

6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile (PubChem CID 141270583) has the molecular formula C14H8FN3OS and a molecular weight of 285.30 g/mol. Its IUPAC name is 6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile.

Molecular Properties

Compound Name6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile
PubChem CID141270583
Molecular FormulaC14H8FN3OS
Molecular Weight285.30 g/mol
Exact Mass285.04
IUPAC Name6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile
SMILESN#Cc1c(Oc2ccc(F)c(N)c2)ccc2ncsc12
InChIInChI=1S/C14H8FN3OS/c15-10-2-1-8(5-11(10)17)19-13-4-3-12-14(9(13)6-16)20-7-18-12/h1-5,7H,17H2
InChIKeyHMJJNGFZIFUVKN-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 6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile?
The IUPAC name of 6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile (CID 141270583) is 6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile.
What is the SMILES notation for 6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile?
The canonical SMILES for 6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile is N#Cc1c(Oc2ccc(F)c(N)c2)ccc2ncsc12.
What is the InChIKey of 6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile?
The InChIKey is HMJJNGFZIFUVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3OS/c15-10-2-1-8(5-11(10)17)19-13-4-3-12-14(9(13)6-16)20-7-18-12/h1-5,7H,17H2.
What are the key properties of 6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile?
6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile 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 6-(3-amino-4-fluorophenoxy)-1,3-benzothiazole-7-carbonitrile is sourced from PubChem (CID 141270583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).