3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one

C15H13NO2S — CID 779841

IUPAC3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one
SMILESCc1ccc(OCn2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C15H13NO2S/c1-11-6-8-12(9-7-11)18-10-16-13-4-2-3-5-14(13)19-15(16)17/h2-9H,10H2,1H3
InChIKeyAEKMWRLCDJMDOT-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.41
Rot. Bonds3

About 3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one

3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one (PubChem CID 779841) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one
PubChem CID779841
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one
SMILESCc1ccc(OCn2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C15H13NO2S/c1-11-6-8-12(9-7-11)18-10-16-13-4-2-3-5-14(13)19-15(16)17/h2-9H,10H2,1H3
InChIKeyAEKMWRLCDJMDOT-UHFFFAOYSA-N
XLogP3.41
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one (CID 779841) is 3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one is Cc1ccc(OCn2c(=O)sc3ccccc32)cc1.
What is the InChIKey of 3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one?
The InChIKey is AEKMWRLCDJMDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-11-6-8-12(9-7-11)18-10-16-13-4-2-3-5-14(13)19-15(16)17/h2-9H,10H2,1H3.
What are the key properties of 3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one?
3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one has a molecular weight of 271.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenoxy)methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 779841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).