4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine

C21H23FN2O3S — CID 69197375

IUPAC4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine
SMILESCOc1ccc(-c2nc3cc(F)ccc3s2)cc1OCCCN1CCOCC1
InChIInChI=1S/C21H23FN2O3S/c1-25-18-5-3-15(21-23-17-14-16(22)4-6-20(17)28-21)13-19(18)27-10-2-7-24-8-11-26-12-9-24/h3-6,13-14H,2,7-12H2,1H3
InChIKeyQZISLWVKTMBPLS-UHFFFAOYSA-N
MW402.49 g/mol
LogP4.21
Rot. Bonds7

About 4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine

4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine (PubChem CID 69197375) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine
PubChem CID69197375
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine
SMILESCOc1ccc(-c2nc3cc(F)ccc3s2)cc1OCCCN1CCOCC1
InChIInChI=1S/C21H23FN2O3S/c1-25-18-5-3-15(21-23-17-14-16(22)4-6-20(17)28-21)13-19(18)27-10-2-7-24-8-11-26-12-9-24/h3-6,13-14H,2,7-12H2,1H3
InChIKeyQZISLWVKTMBPLS-UHFFFAOYSA-N
XLogP4.21
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine?
The IUPAC name of 4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine (CID 69197375) is 4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine?
The canonical SMILES for 4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine is COc1ccc(-c2nc3cc(F)ccc3s2)cc1OCCCN1CCOCC1.
What is the InChIKey of 4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine?
The InChIKey is QZISLWVKTMBPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-25-18-5-3-15(21-23-17-14-16(22)4-6-20(17)28-21)13-19(18)27-10-2-7-24-8-11-26-12-9-24/h3-6,13-14H,2,7-12H2,1H3.
What are the key properties of 4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine?
4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine has a molecular weight of 402.49 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(5-fluoro-1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propyl]morpholine is sourced from PubChem (CID 69197375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).