4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine

C21H23BrN2O2S — CID 22313933

IUPAC4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine
SMILESBrc1ccc(-c2nsc3cc(OCCCCN4CCOCC4)ccc23)cc1
InChIInChI=1S/C21H23BrN2O2S/c22-17-5-3-16(4-6-17)21-19-8-7-18(15-20(19)27-23-21)26-12-2-1-9-24-10-13-25-14-11-24/h3-8,15H,1-2,9-14H2
InChIKeyHPERNTFNLJVDCD-UHFFFAOYSA-N
MW447.40 g/mol
LogP5.22
Rot. Bonds7

About 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine

4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine (PubChem CID 22313933) has the molecular formula C21H23BrN2O2S and a molecular weight of 447.40 g/mol. Its IUPAC name is 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine.

Molecular Properties

Compound Name4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine
PubChem CID22313933
Molecular FormulaC21H23BrN2O2S
Molecular Weight447.40 g/mol
Exact Mass446.07
IUPAC Name4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine
SMILESBrc1ccc(-c2nsc3cc(OCCCCN4CCOCC4)ccc23)cc1
InChIInChI=1S/C21H23BrN2O2S/c22-17-5-3-16(4-6-17)21-19-8-7-18(15-20(19)27-23-21)26-12-2-1-9-24-10-13-25-14-11-24/h3-8,15H,1-2,9-14H2
InChIKeyHPERNTFNLJVDCD-UHFFFAOYSA-N
XLogP5.22
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.40
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine?
The IUPAC name of 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine (CID 22313933) is 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine.
What is the SMILES notation for 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine?
The canonical SMILES for 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine is Brc1ccc(-c2nsc3cc(OCCCCN4CCOCC4)ccc23)cc1.
What is the InChIKey of 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine?
The InChIKey is HPERNTFNLJVDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O2S/c22-17-5-3-16(4-6-17)21-19-8-7-18(15-20(19)27-23-21)26-12-2-1-9-24-10-13-25-14-11-24/h3-8,15H,1-2,9-14H2.
What are the key properties of 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine?
4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine has a molecular weight of 447.40 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl]morpholine is sourced from PubChem (CID 22313933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).