5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine

C15H20ClFN2S — CID 42645597

IUPAC5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine
SMILESCCCCCC[C@@H](C)Nc1nc2cc(Cl)c(F)cc2s1
InChIInChI=1S/C15H20ClFN2S/c1-3-4-5-6-7-10(2)18-15-19-13-8-11(16)12(17)9-14(13)20-15/h8-10H,3-7H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyWRYMMBQKWNJXGN-SNVBAGLBSA-N
MW314.86 g/mol
LogP5.86
Rot. Bonds7

About 5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine

5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine (PubChem CID 42645597) has the molecular formula C15H20ClFN2S and a molecular weight of 314.86 g/mol. Its IUPAC name is 5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine
PubChem CID42645597
Molecular FormulaC15H20ClFN2S
Molecular Weight314.86 g/mol
Exact Mass314.10
IUPAC Name5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine
SMILESCCCCCC[C@@H](C)Nc1nc2cc(Cl)c(F)cc2s1
InChIInChI=1S/C15H20ClFN2S/c1-3-4-5-6-7-10(2)18-15-19-13-8-11(16)12(17)9-14(13)20-15/h8-10H,3-7H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyWRYMMBQKWNJXGN-SNVBAGLBSA-N
XLogP5.86
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.86
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine (CID 42645597) is 5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine is CCCCCC[C@@H](C)Nc1nc2cc(Cl)c(F)cc2s1.
What is the InChIKey of 5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine?
The InChIKey is WRYMMBQKWNJXGN-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20ClFN2S/c1-3-4-5-6-7-10(2)18-15-19-13-8-11(16)12(17)9-14(13)20-15/h8-10H,3-7H2,1-2H3,(H,18,19)/t10-/m1/s1.
What are the key properties of 5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine?
5-chloro-6-fluoro-N-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine has a molecular weight of 314.86 g/mol, XLogP of 5.86, 7 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-[(2R)-octan-2-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 42645597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).