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

C17H17NO2S — CID 2142113

IUPAC3-[3-(4-methylphenoxy)propyl]-1,3-benzothiazol-2-one
SMILESCc1ccc(OCCCn2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C17H17NO2S/c1-13-7-9-14(10-8-13)20-12-4-11-18-15-5-2-3-6-16(15)21-17(18)19/h2-3,5-10H,4,11-12H2,1H3
InChIKeyKTYNPDOZYJXRTL-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.84
Rot. Bonds5

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

3-[3-(4-methylphenoxy)propyl]-1,3-benzothiazol-2-one (PubChem CID 2142113) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[3-(4-methylphenoxy)propyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-[3-(4-methylphenoxy)propyl]-1,3-benzothiazol-2-one
PubChem CID2142113
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name3-[3-(4-methylphenoxy)propyl]-1,3-benzothiazol-2-one
SMILESCc1ccc(OCCCn2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C17H17NO2S/c1-13-7-9-14(10-8-13)20-12-4-11-18-15-5-2-3-6-16(15)21-17(18)19/h2-3,5-10H,4,11-12H2,1H3
InChIKeyKTYNPDOZYJXRTL-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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenoxy)propyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-[3-(4-methylphenoxy)propyl]-1,3-benzothiazol-2-one (CID 2142113) is 3-[3-(4-methylphenoxy)propyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-[3-(4-methylphenoxy)propyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-[3-(4-methylphenoxy)propyl]-1,3-benzothiazol-2-one is Cc1ccc(OCCCn2c(=O)sc3ccccc32)cc1.
What is the InChIKey of 3-[3-(4-methylphenoxy)propyl]-1,3-benzothiazol-2-one?
The InChIKey is KTYNPDOZYJXRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-13-7-9-14(10-8-13)20-12-4-11-18-15-5-2-3-6-16(15)21-17(18)19/h2-3,5-10H,4,11-12H2,1H3.
What are the key properties of 3-[3-(4-methylphenoxy)propyl]-1,3-benzothiazol-2-one?
3-[3-(4-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-(4-methylphenoxy)propyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 2142113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).