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

C17H17NO2S — CID 3157897

IUPAC3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one
SMILESCc1ccccc1OCCCn1c(=O)sc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-13-7-2-4-9-15(13)20-12-6-11-18-14-8-3-5-10-16(14)21-17(18)19/h2-5,7-10H,6,11-12H2,1H3
InChIKeyVDMDAIAKZNLKEY-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.84
Rot. Bonds5

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

3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one (PubChem CID 3157897) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one
PubChem CID3157897
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one
SMILESCc1ccccc1OCCCn1c(=O)sc2ccccc21
InChIInChI=1S/C17H17NO2S/c1-13-7-2-4-9-15(13)20-12-6-11-18-14-8-3-5-10-16(14)21-17(18)19/h2-5,7-10H,6,11-12H2,1H3
InChIKeyVDMDAIAKZNLKEY-UHFFFAOYSA-N
XLogP3.84
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one
CID 3898051
3-[2-(2-methoxyphenoxy)ethyl]-1,3-benzothiazol-2-one
CID 656169
3-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-1,3-benzothiazol-2-one
CID 18823328
3-undecyl-1,3-benzothiazol-2-one
CID 18823318
3-[2-(2,4-dichlorophenoxy)ethyl]-1,3-benzothiazol-2-one
CID 18823322
1-[3-(2-methylphenoxy)propyl]pyrrole-2,5-dione
CID 94688559
3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one
CID 18823324
3-[(2-chlorophenoxy)methyl]-1,3-benzothiazol-2-one
CID 4576921
3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 5073803
S-[3-(2-oxo-1,3-benzothiazol-3-yl)propyl] N,N-diethylcarbamothioate
CID 23335991
naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 18823346

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one (CID 3157897) is 3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one is Cc1ccccc1OCCCn1c(=O)sc2ccccc21.
What is the InChIKey of 3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one?
The InChIKey is VDMDAIAKZNLKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-13-7-2-4-9-15(13)20-12-6-11-18-14-8-3-5-10-16(14)21-17(18)19/h2-5,7-10H,6,11-12H2,1H3.
What are the key properties of 3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one?
3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one has a molecular weight of 299.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 3157897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).