2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C13H12BrFN2S — CID 66424684

IUPAC2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESNC1CCCc2nc(-c3cc(F)cc(Br)c3)sc21
InChIInChI=1S/C13H12BrFN2S/c14-8-4-7(5-9(15)6-8)13-17-11-3-1-2-10(16)12(11)18-13/h4-6,10H,1-3,16H2
InChIKeyREPFIPAKYSSJTB-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.05
Rot. Bonds1

About 2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 66424684) has the molecular formula C13H12BrFN2S and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID66424684
Molecular FormulaC13H12BrFN2S
Molecular Weight327.22 g/mol
Exact Mass325.99
IUPAC Name2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESNC1CCCc2nc(-c3cc(F)cc(Br)c3)sc21
InChIInChI=1S/C13H12BrFN2S/c14-8-4-7(5-9(15)6-8)13-17-11-3-1-2-10(16)12(11)18-13/h4-6,10H,1-3,16H2
InChIKeyREPFIPAKYSSJTB-UHFFFAOYSA-N
XLogP4.05
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 66424684) is 2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is NC1CCCc2nc(-c3cc(F)cc(Br)c3)sc21.
What is the InChIKey of 2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is REPFIPAKYSSJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2S/c14-8-4-7(5-9(15)6-8)13-17-11-3-1-2-10(16)12(11)18-13/h4-6,10H,1-3,16H2.
What are the key properties of 2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 327.22 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 66424684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).