(2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol

C17H17FN2O2S — CID 122413432

IUPAC(2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
SMILESCNc1ccc(-c2nc3ccc(OC[C@H](O)CF)cc3s2)cc1
InChIInChI=1S/C17H17FN2O2S/c1-19-12-4-2-11(3-5-12)17-20-15-7-6-14(8-16(15)23-17)22-10-13(21)9-18/h2-8,13,19,21H,9-10H2,1H3/t13-/m1/s1
InChIKeyWVFOJSWIOURDHE-CYBMUJFWSA-N
MW332.40 g/mol
LogP3.71
Rot. Bonds6

About (2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol

(2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol (PubChem CID 122413432) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
PubChem CID122413432
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name(2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
SMILESCNc1ccc(-c2nc3ccc(OC[C@H](O)CF)cc3s2)cc1
InChIInChI=1S/C17H17FN2O2S/c1-19-12-4-2-11(3-5-12)17-20-15-7-6-14(8-16(15)23-17)22-10-13(21)9-18/h2-8,13,19,21H,9-10H2,1H3/t13-/m1/s1
InChIKeyWVFOJSWIOURDHE-CYBMUJFWSA-N
XLogP3.71
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-(18F)fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 52933240
(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413466
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
1-fluoro-3-[[2-[(1E,3E)-4-[4-(methylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 155583093
3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 25145561
2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
CID 68933643
(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413470
ethane;3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propoxy thiohypoiodite
CID 144970959
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168594942
3-[2-[4-(methylamino)phenyl]quinolin-6-yl]oxypropane-1,2-diol
CID 118642420
1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol
CID 90124996
1-fluoro-3-[[2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-2-enyl)-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 175709707

Frequently Asked Questions

What is the IUPAC name of (2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol?
The IUPAC name of (2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol (CID 122413432) is (2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol?
The canonical SMILES for (2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol is CNc1ccc(-c2nc3ccc(OC[C@H](O)CF)cc3s2)cc1.
What is the InChIKey of (2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol?
The InChIKey is WVFOJSWIOURDHE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-19-12-4-2-11(3-5-12)17-20-15-7-6-14(8-16(15)23-17)22-10-13(21)9-18/h2-8,13,19,21H,9-10H2,1H3/t13-/m1/s1.
What are the key properties of (2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol?
(2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol has a molecular weight of 332.40 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol is sourced from PubChem (CID 122413432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).