1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol

C17H17NO2S — CID 79825717

IUPAC1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol
SMILESCOc1cccc(C(C)(O)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C17H17NO2S/c1-17(19,12-6-5-7-13(10-12)20-2)11-16-18-14-8-3-4-9-15(14)21-16/h3-10,19H,11H2,1-2H3
InChIKeySTYYWYMJZNHSMN-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.76
Rot. Bonds4

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

1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol (PubChem CID 79825717) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol
PubChem CID79825717
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol
SMILESCOc1cccc(C(C)(O)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C17H17NO2S/c1-17(19,12-6-5-7-13(10-12)20-2)11-16-18-14-8-3-4-9-15(14)21-16/h3-10,19H,11H2,1-2H3
InChIKeySTYYWYMJZNHSMN-UHFFFAOYSA-N
XLogP3.76
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)-1-phenylpropan-2-ol
CID 43810200
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
CID 79819076
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
1-(2-chlorophenyl)-2-(3-methoxyphenyl)propan-2-ol
CID 54919291
1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
CID 79818750
1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol
CID 113493284
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethoxyaniline
CID 60672849
(1S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-(3-methoxyphenyl)ethanol
CID 95628605
2-[[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769521
2-(1,3-benzothiazol-2-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899482
1-(4-chloro-2-fluorophenyl)-2-(3-methoxyphenyl)propan-2-ol
CID 114851769
N-[3-(1,3-benzothiazol-2-yl)propyl]-2-(3-methoxyphenyl)acetamide
CID 46426483

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol (CID 79825717) is 1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol is COc1cccc(C(C)(O)Cc2nc3ccccc3s2)c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol?
The InChIKey is STYYWYMJZNHSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-17(19,12-6-5-7-13(10-12)20-2)11-16-18-14-8-3-4-9-15(14)21-16/h3-10,19H,11H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol?
1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol has a molecular weight of 299.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)propan-2-ol is sourced from PubChem (CID 79825717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).