5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine

C15H11ClF2N2S — CID 43674787

IUPAC5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine
SMILESCC(Nc1c(Cl)ccc2scnc12)c1c(F)cccc1F
InChIInChI=1S/C15H11ClF2N2S/c1-8(13-10(17)3-2-4-11(13)18)20-14-9(16)5-6-12-15(14)19-7-21-12/h2-8,20H,1H3
InChIKeyNUORFDYZFOENLK-UHFFFAOYSA-N
MW324.78 g/mol
LogP5.40
Rot. Bonds3

About 5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine

5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine (PubChem CID 43674787) has the molecular formula C15H11ClF2N2S and a molecular weight of 324.78 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine
PubChem CID43674787
Molecular FormulaC15H11ClF2N2S
Molecular Weight324.78 g/mol
Exact Mass324.03
IUPAC Name5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine
SMILESCC(Nc1c(Cl)ccc2scnc12)c1c(F)cccc1F
InChIInChI=1S/C15H11ClF2N2S/c1-8(13-10(17)3-2-4-11(13)18)20-14-9(16)5-6-12-15(14)19-7-21-12/h2-8,20H,1H3
InChIKeyNUORFDYZFOENLK-UHFFFAOYSA-N
XLogP5.40
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.78
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine (CID 43674787) is 5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine is CC(Nc1c(Cl)ccc2scnc12)c1c(F)cccc1F.
What is the InChIKey of 5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine?
The InChIKey is NUORFDYZFOENLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2S/c1-8(13-10(17)3-2-4-11(13)18)20-14-9(16)5-6-12-15(14)19-7-21-12/h2-8,20H,1H3.
What are the key properties of 5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine?
5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine has a molecular weight of 324.78 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3-benzothiazol-4-amine is sourced from PubChem (CID 43674787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).