3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one

C16H15NO2S — CID 1093134

IUPAC3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one
SMILESCc1ccccc1OCCn1c(=O)sc2ccccc21
InChIInChI=1S/C16H15NO2S/c1-12-6-2-4-8-14(12)19-11-10-17-13-7-3-5-9-15(13)20-16(17)18/h2-9H,10-11H2,1H3
InChIKeyKIIZMZBJQVEVTO-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.45
Rot. Bonds4

About 3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one

3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one (PubChem CID 1093134) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one
PubChem CID1093134
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one
SMILESCc1ccccc1OCCn1c(=O)sc2ccccc21
InChIInChI=1S/C16H15NO2S/c1-12-6-2-4-8-14(12)19-11-10-17-13-7-3-5-9-15(13)20-16(17)18/h2-9H,10-11H2,1H3
InChIKeyKIIZMZBJQVEVTO-UHFFFAOYSA-N
XLogP3.45
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-3-methyl-3H-benzothiazol-2-one
CID 10501785
3-[6-[4-(2-Methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzothiazol-2-one
CID 118713684
3-[7-[4-(2-Methoxyphenyl)piperazin-1-yl]heptyl]-1,3-benzothiazol-2-one
CID 118713688
5-HT1A modulator 1
CID 9821397
6-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propyl}-3-methyl-3H-benzothiazol-2-one
CID 10644514
3-(4-(4-(2-Methoxyphenyl)piperazin-1-yl)butyl)benzothiazol-2(3h)-one
CID 118713588
3-(Phenoxymethyl)-1,3-benzothiazol-2(3H)-one
CID 677530
3-(3,4-Dimethoxy-benzyl)-3H-benzothiazol-2-one
CID 651019
3-[2-(2-Methoxy-phenoxy)-ethyl]-3H-benzothiazol-2-one
CID 656169
3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2(3H)-one
CID 779841
3-[(2-Ethoxyphenyl)methyl]-1,3-benzothiazol-2-one
CID 1093139
3-(4-Ethoxy-3-methoxy-benzyl)-3H-benzothiazol-2-one
CID 1093141

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one (CID 1093134) is 3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one is Cc1ccccc1OCCn1c(=O)sc2ccccc21.
What is the InChIKey of 3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one?
The InChIKey is KIIZMZBJQVEVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-12-6-2-4-8-14(12)19-11-10-17-13-7-3-5-9-15(13)20-16(17)18/h2-9H,10-11H2,1H3.
What are the key properties of 3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one?
3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one has a molecular weight of 285.37 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methylphenoxy)ethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 1093134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).