3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one

C16H15NO2S — CID 1093139

IUPAC3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one
SMILESCCOc1ccccc1Cn1c(=O)sc2ccccc21
InChIInChI=1S/C16H15NO2S/c1-2-19-14-9-5-3-7-12(14)11-17-13-8-4-6-10-15(13)20-16(17)18/h3-10H,2,11H2,1H3
InChIKeyAVHQXEZGOGMNOE-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.51
Rot. Bonds4

About 3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one

3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one (PubChem CID 1093139) has the molecular formula C16H15NO2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one
PubChem CID1093139
Molecular FormulaC16H15NO2S
Molecular Weight285.37 g/mol
Exact Mass285.08
IUPAC Name3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one
SMILESCCOc1ccccc1Cn1c(=O)sc2ccccc21
InChIInChI=1S/C16H15NO2S/c1-2-19-14-9-5-3-7-12(14)11-17-13-8-4-6-10-15(13)20-16(17)18/h3-10H,2,11H2,1H3
InChIKeyAVHQXEZGOGMNOE-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one (CID 1093139) is 3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one is CCOc1ccccc1Cn1c(=O)sc2ccccc21.
What is the InChIKey of 3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one?
The InChIKey is AVHQXEZGOGMNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2S/c1-2-19-14-9-5-3-7-12(14)11-17-13-8-4-6-10-15(13)20-16(17)18/h3-10H,2,11H2,1H3.
What are the key properties of 3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one?
3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one has a molecular weight of 285.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 1093139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).