ethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate

C22H25BrN2O3S — CID 20748405

IUPACethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(CC(C)Nc2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C22H25BrN2O3S/c1-3-27-21(26)5-4-12-28-18-9-6-16(7-10-18)13-15(2)24-22-25-19-11-8-17(23)14-20(19)29-22/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,25)
InChIKeyONIBCFRNFNXUDL-UHFFFAOYSA-N
MW477.42 g/mol
LogP5.82
Rot. Bonds10

About ethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate

ethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate (PubChem CID 20748405) has the molecular formula C22H25BrN2O3S and a molecular weight of 477.42 g/mol. Its IUPAC name is ethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate
PubChem CID20748405
Molecular FormulaC22H25BrN2O3S
Molecular Weight477.42 g/mol
Exact Mass476.08
IUPAC Nameethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(CC(C)Nc2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C22H25BrN2O3S/c1-3-27-21(26)5-4-12-28-18-9-6-16(7-10-18)13-15(2)24-22-25-19-11-8-17(23)14-20(19)29-22/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,25)
InChIKeyONIBCFRNFNXUDL-UHFFFAOYSA-N
XLogP5.82
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 55.82
H-Bond Donors ≤ 51
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 ethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate (CID 20748405) is ethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(CC(C)Nc2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of ethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate?
The InChIKey is ONIBCFRNFNXUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3S/c1-3-27-21(26)5-4-12-28-18-9-6-16(7-10-18)13-15(2)24-22-25-19-11-8-17(23)14-20(19)29-22/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,24,25).
What are the key properties of ethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate?
ethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate has a molecular weight of 477.42 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]propyl]phenoxy]butanoate is sourced from PubChem (CID 20748405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).