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

C18H19NOS — CID 115823008

IUPAC1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol
SMILESCCC(c1ccccc1)C(O)Cc1nc2ccccc2s1
InChIInChI=1S/C18H19NOS/c1-2-14(13-8-4-3-5-9-13)16(20)12-18-19-15-10-6-7-11-17(15)21-18/h3-11,14,16,20H,2,12H2,1H3
InChIKeyOMXWSKVVDBIVIY-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.39
Rot. Bonds5

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

1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol (PubChem CID 115823008) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol
PubChem CID115823008
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol
SMILESCCC(c1ccccc1)C(O)Cc1nc2ccccc2s1
InChIInChI=1S/C18H19NOS/c1-2-14(13-8-4-3-5-9-13)16(20)12-18-19-15-10-6-7-11-17(15)21-18/h3-11,14,16,20H,2,12H2,1H3
InChIKeyOMXWSKVVDBIVIY-UHFFFAOYSA-N
XLogP4.39
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-amine
CID 105016121
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol
CID 79818770
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
1-(1,3-benzothiazol-2-yl)-3-ethoxy-4,4-dimethylpentan-2-ol
CID 116713364
3-(1,3-benzothiazol-2-yl)-2-phenylpropan-1-ol
CID 104632377
1-(1,3-benzothiazol-2-yl)-N-methylbutan-2-amine
CID 63201773
1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol
CID 79826149
2-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)ethanol
CID 66461067

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol (CID 115823008) is 1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol is CCC(c1ccccc1)C(O)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol?
The InChIKey is OMXWSKVVDBIVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-2-14(13-8-4-3-5-9-13)16(20)12-18-19-15-10-6-7-11-17(15)21-18/h3-11,14,16,20H,2,12H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol?
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol has a molecular weight of 297.42 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol is sourced from PubChem (CID 115823008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).