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

C16H14ClNO2S — CID 3898051

IUPAC3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCOc1ccccc1Cl
InChIInChI=1S/C16H14ClNO2S/c17-12-6-1-3-8-14(12)20-11-5-10-18-13-7-2-4-9-15(13)21-16(18)19/h1-4,6-9H,5,10-11H2
InChIKeyAZDSJSFJKKSRTR-UHFFFAOYSA-N
MW319.81 g/mol
LogP4.19
Rot. Bonds5

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

3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one (PubChem CID 3898051) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one
PubChem CID3898051
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one
SMILESO=c1sc2ccccc2n1CCCOc1ccccc1Cl
InChIInChI=1S/C16H14ClNO2S/c17-12-6-1-3-8-14(12)20-11-5-10-18-13-7-2-4-9-15(13)21-16(18)19/h1-4,6-9H,5,10-11H2
InChIKeyAZDSJSFJKKSRTR-UHFFFAOYSA-N
XLogP4.19
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 54.19
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-[(2-chlorophenoxy)methyl]-1,3-benzothiazol-2-one
CID 4576921
3-[3-(2-methylphenoxy)propyl]-1,3-benzothiazol-2-one
CID 3157897
3-[2-(2,4-dichlorophenoxy)ethyl]-1,3-benzothiazol-2-one
CID 18823322
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-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-one
CID 167845189
3-undecyl-1,3-benzothiazol-2-one
CID 18823318
3-[5-(azepan-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 71817538
3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-one
CID 18823324
1-[1-[3-(2-chlorophenoxy)propyl]-2-methylindol-3-yl]ethanone
CID 21380832
1-[3-(2-chlorophenoxy)propyl]-2-methylindole-3-carbaldehyde
CID 53277875
(2-chlorophenyl)methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 166369145

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one (CID 3898051) is 3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one is O=c1sc2ccccc2n1CCCOc1ccccc1Cl.
What is the InChIKey of 3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one?
The InChIKey is AZDSJSFJKKSRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c17-12-6-1-3-8-14(12)20-11-5-10-18-13-7-2-4-9-15(13)21-16(18)19/h1-4,6-9H,5,10-11H2.
What are the key properties of 3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one?
3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one has a molecular weight of 319.81 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenoxy)propyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 3898051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).