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

C18H16BrNO4S — CID 15582785

IUPACethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C18H16BrNO4S/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3
InChIKeyHSXNHGSLMHXYBT-UHFFFAOYSA-N
MW422.30 g/mol
LogP5.18
Rot. Bonds6

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

ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate (PubChem CID 15582785) has the molecular formula C18H16BrNO4S and a molecular weight of 422.30 g/mol. Its IUPAC name is ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
PubChem CID15582785
Molecular FormulaC18H16BrNO4S
Molecular Weight422.30 g/mol
Exact Mass421.00
IUPAC Nameethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C18H16BrNO4S/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3
InChIKeyHSXNHGSLMHXYBT-UHFFFAOYSA-N
XLogP5.18
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

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

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Related Compounds

ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 57232217
ethyl (2S)-2-(6-bromonaphthalen-2-yl)oxypropanoate
CID 57054525
(2R)-2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]-N-methoxypropanamide
CID 160971171
ethyl 2-[4-[(5-bromo-2-pyridinyl)oxy]phenoxy]propanoate
CID 21162883
O-ethyl 2-[(2-bromo-1,3-benzothiazol-6-yl)oxy]propanethioate
CID 87233758
2-(4-bromophenoxy)-1,3-benzothiazol-6-amine
CID 55175741
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
ethyl 2-[4-[(5-bromo-1,3-benzoxazol-2-yl)-methylamino]phenoxy]propanoate
CID 20553522
ethyl 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 57215820
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
ethyl 2-[4-[(3-chloro-5-methyl-2-pyridinyl)oxy]phenoxy]propanoate
CID 67661567
ethyl (2R)-2-(4-bromo-3-formylphenoxy)propanoate
CID 976960

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate?
The IUPAC name of ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate (CID 15582785) is ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate?
The InChIKey is HSXNHGSLMHXYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4S/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate?
ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate has a molecular weight of 422.30 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate is sourced from PubChem (CID 15582785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).