ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate

C18H16BrNO4S — CID 57232217

IUPACethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(Oc2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C18H16BrNO4S/c1-2-22-17(21)9-10-23-13-4-6-14(7-5-13)24-18-20-15-8-3-12(19)11-16(15)25-18/h3-8,11H,2,9-10H2,1H3
InChIKeyGCIFSRFXAVKZQM-UHFFFAOYSA-N
MW422.30 g/mol
LogP5.18
Rot. Bonds7

About ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate

ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate (PubChem CID 57232217) has the molecular formula C18H16BrNO4S and a molecular weight of 422.30 g/mol. Its IUPAC name is ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
PubChem CID57232217
Molecular FormulaC18H16BrNO4S
Molecular Weight422.30 g/mol
Exact Mass421.00
IUPAC Nameethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(Oc2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C18H16BrNO4S/c1-2-22-17(21)9-10-23-13-4-6-14(7-5-13)24-18-20-15-8-3-12(19)11-16(15)25-18/h3-8,11H,2,9-10H2,1H3
InChIKeyGCIFSRFXAVKZQM-UHFFFAOYSA-N
XLogP5.18
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.30
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate with MolForge

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Related Compounds

ethyl 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 57215820
ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 15582785
methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
CID 57116230
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328
(2S)-2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[4-(4-ethoxy-4-oxobutoxy)phenyl]propanoic acid
CID 87958425
ethyl 3-[4-[(5-bromo-3-chloro-2-pyridinyl)oxy]phenoxy]propanoate
CID 57099582
2-(4-bromophenoxy)-1,3-benzothiazol-6-amine
CID 55175741
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-N,N-dimethylethanamine
CID 69148258
4-(4-bromophenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 7919920
ethyl 3-(4-bromo-2-formylphenoxy)propanoate
CID 91656144
methyl 3-[4-[(6-bromo-1,3-benzoxazol-2-yl)oxy]phenoxy]propanoate
CID 57240170
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate?
The IUPAC name of ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate (CID 57232217) is ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate.
What is the SMILES notation for ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate?
The canonical SMILES for ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate is CCOC(=O)CCOc1ccc(Oc2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate?
The InChIKey is GCIFSRFXAVKZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4S/c1-2-22-17(21)9-10-23-13-4-6-14(7-5-13)24-18-20-15-8-3-12(19)11-16(15)25-18/h3-8,11H,2,9-10H2,1H3.
What are the key properties of ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate?
ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate has a molecular weight of 422.30 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate is sourced from PubChem (CID 57232217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).