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

C15H11ClF2N2S — CID 57397144

IUPAC5-chloro-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine
SMILESC[C@H](Nc1nc2cc(Cl)c(F)cc2s1)c1ccc(F)cc1
InChIInChI=1S/C15H11ClF2N2S/c1-8(9-2-4-10(17)5-3-9)19-15-20-13-6-11(16)12(18)7-14(13)21-15/h2-8H,1H3,(H,19,20)/t8-/m0/s1
InChIKeyGYQUPUKKYCOTQT-QMMMGPOBSA-N
MW324.78 g/mol
LogP5.40
Rot. Bonds3

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

5-chloro-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine (PubChem CID 57397144) has the molecular formula C15H11ClF2N2S and a molecular weight of 324.78 g/mol. Its IUPAC name is 5-chloro-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-chloro-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine
PubChem CID57397144
Molecular FormulaC15H11ClF2N2S
Molecular Weight324.78 g/mol
Exact Mass324.03
IUPAC Name5-chloro-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine
SMILESC[C@H](Nc1nc2cc(Cl)c(F)cc2s1)c1ccc(F)cc1
InChIInChI=1S/C15H11ClF2N2S/c1-8(9-2-4-10(17)5-3-9)19-15-20-13-6-11(16)12(18)7-14(13)21-15/h2-8H,1H3,(H,19,20)/t8-/m0/s1
InChIKeyGYQUPUKKYCOTQT-QMMMGPOBSA-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-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-chloro-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine (CID 57397144) is 5-chloro-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-chloro-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-chloro-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine is C[C@H](Nc1nc2cc(Cl)c(F)cc2s1)c1ccc(F)cc1.
What is the InChIKey of 5-chloro-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is GYQUPUKKYCOTQT-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H11ClF2N2S/c1-8(9-2-4-10(17)5-3-9)19-15-20-13-6-11(16)12(18)7-14(13)21-15/h2-8H,1H3,(H,19,20)/t8-/m0/s1.
What are the key properties of 5-chloro-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine?
5-chloro-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-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-6-fluoro-N-[(1S)-1-(4-fluorophenyl)ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57397144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).