3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol

C14H19NO3S — CID 79818770

IUPAC3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)Cc1nc2ccccc2s1
InChIInChI=1S/C14H19NO3S/c1-3-17-14(18-4-2)11(16)9-13-15-10-7-5-6-8-12(10)19-13/h5-8,11,14,16H,3-4,9H2,1-2H3
InChIKeyGMBLSLPGHRGSBR-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.60
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol

3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol (PubChem CID 79818770) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol
PubChem CID79818770
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)Cc1nc2ccccc2s1
InChIInChI=1S/C14H19NO3S/c1-3-17-14(18-4-2)11(16)9-13-15-10-7-5-6-8-12(10)19-13/h5-8,11,14,16H,3-4,9H2,1-2H3
InChIKeyGMBLSLPGHRGSBR-UHFFFAOYSA-N
XLogP2.60
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol
CID 116713364
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol
CID 115823008
2-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)ethanol
CID 66461067
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol
CID 79818416
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol
CID 79826149
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
3-(1,3-benzothiazol-2-yl)-2-hydroxypropanal
CID 79819003
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol (CID 79818770) is 3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol is CCOC(OCC)C(O)Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol?
The InChIKey is GMBLSLPGHRGSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-17-14(18-4-2)11(16)9-13-15-10-7-5-6-8-12(10)19-13/h5-8,11,14,16H,3-4,9H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol?
3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol has a molecular weight of 281.38 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol is sourced from PubChem (CID 79818770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).