6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride

C13H17ClFN3S — CID 120845803

IUPAC6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride
SMILESC[C@H]1CN(Cc2nc3ccc(F)cc3s2)CCN1.Cl
InChIInChI=1S/C13H16FN3S.ClH/c1-9-7-17(5-4-15-9)8-13-16-11-3-2-10(14)6-12(11)18-13;/h2-3,6,9,15H,4-5,7-8H2,1H3;1H/t9-;/m0./s1
InChIKeyNMBCOLCLGPZWBH-FVGYRXGTSA-N
MW301.82 g/mol
LogP2.65
Rot. Bonds2

About 6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride

6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride (PubChem CID 120845803) has the molecular formula C13H17ClFN3S and a molecular weight of 301.82 g/mol. Its IUPAC name is 6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride
PubChem CID120845803
Molecular FormulaC13H17ClFN3S
Molecular Weight301.82 g/mol
Exact Mass301.08
IUPAC Name6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride
SMILESC[C@H]1CN(Cc2nc3ccc(F)cc3s2)CCN1.Cl
InChIInChI=1S/C13H16FN3S.ClH/c1-9-7-17(5-4-15-9)8-13-16-11-3-2-10(14)6-12(11)18-13;/h2-3,6,9,15H,4-5,7-8H2,1H3;1H/t9-;/m0./s1
InChIKeyNMBCOLCLGPZWBH-FVGYRXGTSA-N
XLogP2.65
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride (CID 120845803) is 6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride is C[C@H]1CN(Cc2nc3ccc(F)cc3s2)CCN1.Cl.
What is the InChIKey of 6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride?
The InChIKey is NMBCOLCLGPZWBH-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H16FN3S.ClH/c1-9-7-17(5-4-15-9)8-13-16-11-3-2-10(14)6-12(11)18-13;/h2-3,6,9,15H,4-5,7-8H2,1H3;1H/t9-;/m0./s1.
What are the key properties of 6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride?
6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride has a molecular weight of 301.82 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 120845803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).