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

C17H17FN2O2S — CID 25145561

IUPAC3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
SMILESCNc1ccc(-c2nc3ccc(OC(CO)CF)cc3s2)cc1
InChIInChI=1S/C17H17FN2O2S/c1-19-12-4-2-11(3-5-12)17-20-15-7-6-13(8-16(15)23-17)22-14(9-18)10-21/h2-8,14,19,21H,9-10H2,1H3
InChIKeyOJFSPSWZSNBMOH-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.71
Rot. Bonds6

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

3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol (PubChem CID 25145561) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
PubChem CID25145561
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
SMILESCNc1ccc(-c2nc3ccc(OC(CO)CF)cc3s2)cc1
InChIInChI=1S/C17H17FN2O2S/c1-19-12-4-2-11(3-5-12)17-20-15-7-6-13(8-16(15)23-17)22-14(9-18)10-21/h2-8,14,19,21H,9-10H2,1H3
InChIKeyOJFSPSWZSNBMOH-UHFFFAOYSA-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

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Related Compounds

(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413466
1-(18F)fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 52933240
(2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 122413432
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol
CID 59547157
2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
CID 68933643
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline
CID 89019283
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
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]formamide
CID 57381913
1-(4-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 3635740

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol?
The IUPAC name of 3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol (CID 25145561) is 3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol.
What is the SMILES notation for 3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol?
The canonical SMILES for 3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol is CNc1ccc(-c2nc3ccc(OC(CO)CF)cc3s2)cc1.
What is the InChIKey of 3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol?
The InChIKey is OJFSPSWZSNBMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-19-12-4-2-11(3-5-12)17-20-15-7-6-13(8-16(15)23-17)22-14(9-18)10-21/h2-8,14,19,21H,9-10H2,1H3.
What are the key properties of 3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol?
3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-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 3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol is sourced from PubChem (CID 25145561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).