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

C16H14ClFN2S — CID 57391867

IUPAC5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine
SMILESCC[C@H](Nc1nc2cc(Cl)c(F)cc2s1)c1ccccc1
InChIInChI=1S/C16H14ClFN2S/c1-2-13(10-6-4-3-5-7-10)19-16-20-14-8-11(17)12(18)9-15(14)21-16/h3-9,13H,2H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyMEXWPJOFTOHMFP-ZDUSSCGKSA-N
MW320.82 g/mol
LogP5.65
Rot. Bonds4

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

5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine (PubChem CID 57391867) has the molecular formula C16H14ClFN2S and a molecular weight of 320.82 g/mol. Its IUPAC name is 5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine
PubChem CID57391867
Molecular FormulaC16H14ClFN2S
Molecular Weight320.82 g/mol
Exact Mass320.06
IUPAC Name5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine
SMILESCC[C@H](Nc1nc2cc(Cl)c(F)cc2s1)c1ccccc1
InChIInChI=1S/C16H14ClFN2S/c1-2-13(10-6-4-3-5-7-10)19-16-20-14-8-11(17)12(18)9-15(14)21-16/h3-9,13H,2H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyMEXWPJOFTOHMFP-ZDUSSCGKSA-N
XLogP5.65
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.82
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine (CID 57391867) is 5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine is CC[C@H](Nc1nc2cc(Cl)c(F)cc2s1)c1ccccc1.
What is the InChIKey of 5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine?
The InChIKey is MEXWPJOFTOHMFP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H14ClFN2S/c1-2-13(10-6-4-3-5-7-10)19-16-20-14-8-11(17)12(18)9-15(14)21-16/h3-9,13H,2H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine?
5-chloro-6-fluoro-N-[(1S)-1-phenylpropyl]-1,3-benzothiazol-2-amine has a molecular weight of 320.82 g/mol, XLogP of 5.65, 4 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-phenylpropyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57391867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).