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

C15H12ClFN2S — CID 57400532

IUPAC5-chloro-6-fluoro-N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
SMILESC[C@H](Nc1nc2cc(Cl)c(F)cc2s1)c1ccccc1
InChIInChI=1S/C15H12ClFN2S/c1-9(10-5-3-2-4-6-10)18-15-19-13-7-11(16)12(17)8-14(13)20-15/h2-9H,1H3,(H,18,19)/t9-/m0/s1
InChIKeyIVLMMTNMUAOHDB-VIFPVBQESA-N
MW306.79 g/mol
LogP5.26
Rot. Bonds3

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

5-chloro-6-fluoro-N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine (PubChem CID 57400532) has the molecular formula C15H12ClFN2S and a molecular weight of 306.79 g/mol. Its IUPAC name is 5-chloro-6-fluoro-N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-chloro-6-fluoro-N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
PubChem CID57400532
Molecular FormulaC15H12ClFN2S
Molecular Weight306.79 g/mol
Exact Mass306.04
IUPAC Name5-chloro-6-fluoro-N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
SMILESC[C@H](Nc1nc2cc(Cl)c(F)cc2s1)c1ccccc1
InChIInChI=1S/C15H12ClFN2S/c1-9(10-5-3-2-4-6-10)18-15-19-13-7-11(16)12(17)8-14(13)20-15/h2-9H,1H3,(H,18,19)/t9-/m0/s1
InChIKeyIVLMMTNMUAOHDB-VIFPVBQESA-N
XLogP5.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.79
LogP ≤ 55.26
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-phenylethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-chloro-6-fluoro-N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine (CID 57400532) is 5-chloro-6-fluoro-N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-chloro-6-fluoro-N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-chloro-6-fluoro-N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine is C[C@H](Nc1nc2cc(Cl)c(F)cc2s1)c1ccccc1.
What is the InChIKey of 5-chloro-6-fluoro-N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine?
The InChIKey is IVLMMTNMUAOHDB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H12ClFN2S/c1-9(10-5-3-2-4-6-10)18-15-19-13-7-11(16)12(17)8-14(13)20-15/h2-9H,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of 5-chloro-6-fluoro-N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine?
5-chloro-6-fluoro-N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine has a molecular weight of 306.79 g/mol, XLogP of 5.26, 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-phenylethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57400532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).