3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one

C16H15NO3S — CID 3163812

IUPAC3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one
SMILESCOc1ccc(OCCn2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C16H15NO3S/c1-19-12-6-8-13(9-7-12)20-11-10-17-14-4-2-3-5-15(14)21-16(17)18/h2-9H,10-11H2,1H3
InChIKeyLMIAQYDCNIBFFY-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.15
Rot. Bonds5

About 3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one

3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one (PubChem CID 3163812) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one
PubChem CID3163812
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one
SMILESCOc1ccc(OCCn2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C16H15NO3S/c1-19-12-6-8-13(9-7-12)20-11-10-17-14-4-2-3-5-15(14)21-16(17)18/h2-9H,10-11H2,1H3
InChIKeyLMIAQYDCNIBFFY-UHFFFAOYSA-N
XLogP3.15
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one (CID 3163812) is 3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one is COc1ccc(OCCn2c(=O)sc3ccccc32)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one?
The InChIKey is LMIAQYDCNIBFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-19-12-6-8-13(9-7-12)20-11-10-17-14-4-2-3-5-15(14)21-16(17)18/h2-9H,10-11H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one?
3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one has a molecular weight of 301.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 3163812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).