2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol

C16H16N2O3S — CID 59547157

IUPAC2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol
SMILESNc1ccc(-c2nc3ccc(OC(CO)CO)cc3s2)cc1
InChIInChI=1S/C16H16N2O3S/c17-11-3-1-10(2-4-11)16-18-14-6-5-12(7-15(14)22-16)21-13(8-19)9-20/h1-7,13,19-20H,8-9,17H2
InChIKeyPQOCLKODUHLXPP-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.28
Rot. Bonds5

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

2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol (PubChem CID 59547157) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol.

Molecular Properties

Compound Name2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol
PubChem CID59547157
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol
SMILESNc1ccc(-c2nc3ccc(OC(CO)CO)cc3s2)cc1
InChIInChI=1S/C16H16N2O3S/c17-11-3-1-10(2-4-11)16-18-14-6-5-12(7-15(14)22-16)21-13(8-19)9-20/h1-7,13,19-20H,8-9,17H2
InChIKeyPQOCLKODUHLXPP-UHFFFAOYSA-N
XLogP2.28
TPSA88.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-1-ol
CID 25145561
4-[6-(1-butoxy-3-fluoropropan-2-yl)oxy-1,3-benzothiazol-2-yl]aniline
CID 89019283
[2-(4-aminophenyl)-1,3-benzothiazol-6-yl] acetate
CID 58960450
2-iodo-4-(6-methoxy-1,3-benzothiazol-2-yl)aniline;4-(6-methoxy-1,3-benzothiazol-2-yl)aniline
CID 160555222
[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]boronic acid
CID 140929260
2-(4-chlorophenyl)-1,3-benzothiazol-6-amine
CID 4130152
(2R)-3-[[2-[4-(dimethylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413470
(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413466
N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 46845966
2-[[2-(4-chlorophenyl)-1,3-benzothiazol-6-yl]oxy]ethanamine
CID 82190051
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168594942
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol?
The IUPAC name of 2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol (CID 59547157) is 2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol.
What is the SMILES notation for 2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol?
The canonical SMILES for 2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol is Nc1ccc(-c2nc3ccc(OC(CO)CO)cc3s2)cc1.
What is the InChIKey of 2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol?
The InChIKey is PQOCLKODUHLXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c17-11-3-1-10(2-4-11)16-18-14-6-5-12(7-15(14)22-16)21-13(8-19)9-20/h1-7,13,19-20H,8-9,17H2.
What are the key properties of 2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol?
2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol has a molecular weight of 316.38 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]oxy]propane-1,3-diol is sourced from PubChem (CID 59547157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).