1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol

C17H17NOS — CID 79818750

IUPAC1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
SMILESCC(O)(Cc1ccccc1)Cc1nc2ccccc2s1
InChIInChI=1S/C17H17NOS/c1-17(19,11-13-7-3-2-4-8-13)12-16-18-14-9-5-6-10-15(14)20-16/h2-10,19H,11-12H2,1H3
InChIKeyJGECERJQTCTMSM-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.83
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol

1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol (PubChem CID 79818750) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
PubChem CID79818750
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
SMILESCC(O)(Cc1ccccc1)Cc1nc2ccccc2s1
InChIInChI=1S/C17H17NOS/c1-17(19,11-13-7-3-2-4-8-13)12-16-18-14-9-5-6-10-15(14)20-16/h2-10,19H,11-12H2,1H3
InChIKeyJGECERJQTCTMSM-UHFFFAOYSA-N
XLogP3.83
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol
CID 113493284
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
2-oxopropyl (2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoate
CID 8973831
2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
CID 104632449
1-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)propan-2-amine
CID 79819169
2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole
CID 104632497

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol (CID 79818750) is 1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol is CC(O)(Cc1ccccc1)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol?
The InChIKey is JGECERJQTCTMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-17(19,11-13-7-3-2-4-8-13)12-16-18-14-9-5-6-10-15(14)20-16/h2-10,19H,11-12H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol?
1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol has a molecular weight of 283.40 g/mol, XLogP of 3.83, 4 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)-2-methyl-3-phenylpropan-2-ol is sourced from PubChem (CID 79818750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).