3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol

C18H20N2O3S — CID 168594942

IUPAC3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
SMILESCCOc1ccc2nc(-c3ccc(NCC(O)CO)cc3)sc2c1
InChIInChI=1S/C18H20N2O3S/c1-2-23-15-7-8-16-17(9-15)24-18(20-16)12-3-5-13(6-4-12)19-10-14(22)11-21/h3-9,14,19,21-22H,2,10-11H2,1H3
InChIKeyORJMDGJNZHMOBT-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.13
Rot. Bonds7

About 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol

3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol (PubChem CID 168594942) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
PubChem CID168594942
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
SMILESCCOc1ccc2nc(-c3ccc(NCC(O)CO)cc3)sc2c1
InChIInChI=1S/C18H20N2O3S/c1-2-23-15-7-8-16-17(9-15)24-18(20-16)12-3-5-13(6-4-12)19-10-14(22)11-21/h3-9,14,19,21-22H,2,10-11H2,1H3
InChIKeyORJMDGJNZHMOBT-UHFFFAOYSA-N
XLogP3.13
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413466
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1,1-dimethylurea
CID 166207444
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
(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413470
2-[4-(4-ethoxyphenyl)phenyl]-6-methoxy-1,3-benzothiazole
CID 146253203
2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline
CID 158778148
4-(6-ethoxy-1,3-benzothiazol-2-yl)pyridin-2-amine
CID 79519060
2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
CID 68933643
3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 25145561
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)phenyl]-1-ethyl-1-prop-2-ynylurea
CID 166327906
3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168597036

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol?
The IUPAC name of 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol (CID 168594942) is 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol.
What is the SMILES notation for 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol?
The canonical SMILES for 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol is CCOc1ccc2nc(-c3ccc(NCC(O)CO)cc3)sc2c1.
What is the InChIKey of 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol?
The InChIKey is ORJMDGJNZHMOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-2-23-15-7-8-16-17(9-15)24-18(20-16)12-3-5-13(6-4-12)19-10-14(22)11-21/h3-9,14,19,21-22H,2,10-11H2,1H3.
What are the key properties of 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol?
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol has a molecular weight of 344.44 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol is sourced from PubChem (CID 168594942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).