3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline

C13H9FN2S2 — CID 60875381

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline
SMILESNc1cc(F)cc(Sc2nc3ccccc3s2)c1
InChIInChI=1S/C13H9FN2S2/c14-8-5-9(15)7-10(6-8)17-13-16-11-3-1-2-4-12(11)18-13/h1-7H,15H2
InChIKeyHKBZQEMWOOHQNG-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.17
Rot. Bonds2

About 3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline

3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline (PubChem CID 60875381) has the molecular formula C13H9FN2S2 and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline
PubChem CID60875381
Molecular FormulaC13H9FN2S2
Molecular Weight276.36 g/mol
Exact Mass276.02
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline
SMILESNc1cc(F)cc(Sc2nc3ccccc3s2)c1
InChIInChI=1S/C13H9FN2S2/c14-8-5-9(15)7-10(6-8)17-13-16-11-3-1-2-4-12(11)18-13/h1-7H,15H2
InChIKeyHKBZQEMWOOHQNG-UHFFFAOYSA-N
XLogP4.17
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine
CID 106533950
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
CID 106891279
2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114072770
5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
CID 13458466
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
5-amino-2-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorobenzamide
CID 107198338
(1S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]ethanol
CID 63813808
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde
CID 63802848
4-(1,3-benzothiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80886924
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-(3,4-difluorophenyl)urea
CID 163364545

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline (CID 60875381) is 3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline is Nc1cc(F)cc(Sc2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline?
The InChIKey is HKBZQEMWOOHQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2S2/c14-8-5-9(15)7-10(6-8)17-13-16-11-3-1-2-4-12(11)18-13/h1-7H,15H2.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline?
3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline has a molecular weight of 276.36 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluoroaniline is sourced from PubChem (CID 60875381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).