1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol

C18H19NOS — CID 79826149

IUPAC1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol
SMILESCc1cc(C)cc(CC(O)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C18H19NOS/c1-12-7-13(2)9-14(8-12)10-15(20)11-18-19-16-5-3-4-6-17(16)21-18/h3-9,15,20H,10-11H2,1-2H3
InChIKeyURCLOGZWZBLYRC-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.06
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol

1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol (PubChem CID 79826149) 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-(3,5-dimethylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol
PubChem CID79826149
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol
SMILESCc1cc(C)cc(CC(O)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C18H19NOS/c1-12-7-13(2)9-14(8-12)10-15(20)11-18-19-16-5-3-4-6-17(16)21-18/h3-9,15,20H,10-11H2,1-2H3
InChIKeyURCLOGZWZBLYRC-UHFFFAOYSA-N
XLogP4.06
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11806254
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3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
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3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
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2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol
CID 79818416
3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol
CID 79818770
2-(1,3-benzothiazol-2-yl)-1-(2-methylcyclopropyl)ethanol
CID 66460874
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol
CID 115823008
1-(1,3-benzothiazol-2-yl)-3-(2-methoxyethylamino)propan-2-ol
CID 79818238
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CID 104631696

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol (CID 79826149) is 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol is Cc1cc(C)cc(CC(O)Cc2nc3ccccc3s2)c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol?
The InChIKey is URCLOGZWZBLYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-12-7-13(2)9-14(8-12)10-15(20)11-18-19-16-5-3-4-6-17(16)21-18/h3-9,15,20H,10-11H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol?
1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol has a molecular weight of 297.42 g/mol, XLogP of 4.06, 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)-3-(3,5-dimethylphenyl)propan-2-ol is sourced from PubChem (CID 79826149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).