3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol

C16H15NO2S — CID 103459476

IUPAC3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
SMILESOC(Cc1nc2ccccc2s1)C(O)c1ccccc1
InChIInChI=1S/C16H15NO2S/c18-13(16(19)11-6-2-1-3-7-11)10-15-17-12-8-4-5-9-14(12)20-15/h1-9,13,16,18-19H,10H2
InChIKeyGNUMVJXZCZAXRK-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.93
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol

3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol (PubChem CID 103459476) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
PubChem CID103459476
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
SMILESOC(Cc1nc2ccccc2s1)C(O)c1ccccc1
InChIInChI=1S/C16H15NO2S/c18-13(16(19)11-6-2-1-3-7-11)10-15-17-12-8-4-5-9-14(12)20-15/h1-9,13,16,18-19H,10H2
InChIKeyGNUMVJXZCZAXRK-UHFFFAOYSA-N
XLogP2.93
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol
CID 115823008
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol
CID 79818770
3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal
CID 79819003
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155
1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol
CID 79826149
(2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol
CID 96958224
1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol
CID 116713364
2-(1,3-benzothiazol-2-yl)-1-(3-methylimidazol-4-yl)ethanol
CID 79819245

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol (CID 103459476) is 3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol is OC(Cc1nc2ccccc2s1)C(O)c1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol?
The InChIKey is GNUMVJXZCZAXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c18-13(16(19)11-6-2-1-3-7-11)10-15-17-12-8-4-5-9-14(12)20-15/h1-9,13,16,18-19H,10H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol?
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol has a molecular weight of 285.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol is sourced from PubChem (CID 103459476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).