2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol

C14H13NOS2 — CID 79818416

IUPAC2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol
SMILESCc1cscc1C(O)Cc1nc2ccccc2s1
InChIInChI=1S/C14H13NOS2/c1-9-7-17-8-10(9)12(16)6-14-15-11-4-2-3-5-13(11)18-14/h2-5,7-8,12,16H,6H2,1H3
InChIKeyBRTDKJQSXNIYJY-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.94
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol

2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol (PubChem CID 79818416) has the molecular formula C14H13NOS2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol
PubChem CID79818416
Molecular FormulaC14H13NOS2
Molecular Weight275.40 g/mol
Exact Mass275.04
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol
SMILESCc1cscc1C(O)Cc1nc2ccccc2s1
InChIInChI=1S/C14H13NOS2/c1-9-7-17-8-10(9)12(16)6-14-15-11-4-2-3-5-13(11)18-14/h2-5,7-8,12,16H,6H2,1H3
InChIKeyBRTDKJQSXNIYJY-UHFFFAOYSA-N
XLogP3.94
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)ethanol
CID 79205491
2-(1,3-benzothiazol-2-yl)-1-phenylethanol
CID 15556945
2-(1,3-benzothiazol-2-yl)-1-(2,5-dimethylfuran-3-yl)ethanol
CID 66459666
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
2-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)ethanol
CID 66461067
3-(1,3-benzothiazol-2-yl)-1,1-diethoxypropan-2-ol
CID 79818770
1-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)propan-2-ol
CID 79826149
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
2-(1,3-benzothiazol-2-yl)-1-(5-chlorothiophen-2-yl)ethanol
CID 66461877
2-[2-chloro-2-(2-methylphenyl)ethyl]-1,3-benzothiazole
CID 66458930
1-(2-amino-5-fluorophenyl)-2-(1,3-benzothiazol-2-yl)ethanol
CID 82685328
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-ol
CID 115823008

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol (CID 79818416) is 2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol is Cc1cscc1C(O)Cc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol?
The InChIKey is BRTDKJQSXNIYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS2/c1-9-7-17-8-10(9)12(16)6-14-15-11-4-2-3-5-13(11)18-14/h2-5,7-8,12,16H,6H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol?
2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol has a molecular weight of 275.40 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(4-methylthiophen-3-yl)ethanol is sourced from PubChem (CID 79818416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).