5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine

C13H11FN2S — CID 71016298

IUPAC5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine
SMILESNC1=NC2=CC(c3ccc(F)cc3)=CCC2S1
InChIInChI=1S/C13H11FN2S/c14-10-4-1-8(2-5-10)9-3-6-12-11(7-9)16-13(15)17-12/h1-5,7,12H,6H2,(H2,15,16)
InChIKeyXJYGSOZTWGCGDX-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.93
Rot. Bonds1

About 5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine

5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine (PubChem CID 71016298) has the molecular formula C13H11FN2S and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine
PubChem CID71016298
Molecular FormulaC13H11FN2S
Molecular Weight246.31 g/mol
Exact Mass246.06
IUPAC Name5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine
SMILESNC1=NC2=CC(c3ccc(F)cc3)=CCC2S1
InChIInChI=1S/C13H11FN2S/c14-10-4-1-8(2-5-10)9-3-6-12-11(7-9)16-13(15)17-12/h1-5,7,12H,6H2,(H2,15,16)
InChIKeyXJYGSOZTWGCGDX-UHFFFAOYSA-N
XLogP2.93
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine?
The IUPAC name of 5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine (CID 71016298) is 5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine is NC1=NC2=CC(c3ccc(F)cc3)=CCC2S1.
What is the InChIKey of 5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine?
The InChIKey is XJYGSOZTWGCGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2S/c14-10-4-1-8(2-5-10)9-3-6-12-11(7-9)16-13(15)17-12/h1-5,7,12H,6H2,(H2,15,16).
What are the key properties of 5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine?
5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine has a molecular weight of 246.31 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7,7a-dihydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 71016298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).