methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate

C17H15NO4S — CID 57116230

IUPACmethyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(Oc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15NO4S/c1-20-16(19)10-11-21-12-6-8-13(9-7-12)22-17-18-14-4-2-3-5-15(14)23-17/h2-9H,10-11H2,1H3
InChIKeyMRUZIHWSRHGDCL-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.03
Rot. Bonds6

About methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate

methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate (PubChem CID 57116230) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
PubChem CID57116230
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Namemethyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(Oc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H15NO4S/c1-20-16(19)10-11-21-12-6-8-13(9-7-12)22-17-18-14-4-2-3-5-15(14)23-17/h2-9H,10-11H2,1H3
InChIKeyMRUZIHWSRHGDCL-UHFFFAOYSA-N
XLogP4.03
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1-acetylpiperidin-4-yl)-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]amino]propanoic acid
CID 67303096
ethyl 3-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 57215820
ethyl 3-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 57232217
1-[4-(1,3-benzothiazol-2-yloxy)phenyl]-N-methylmethanamine
CID 69154883
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 8935081
2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]benzamide
CID 11248476
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
2-[[2-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]piperidin-4-yl]-2-oxoethyl]amino]acetic acid
CID 142756419
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
N'-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenoxy)acetohydrazide
CID 920195
tert-butyl (1S,4S)-5-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67205672

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate?
The IUPAC name of methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate (CID 57116230) is methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate.
What is the SMILES notation for methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate?
The canonical SMILES for methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate is COC(=O)CCOc1ccc(Oc2nc3ccccc3s2)cc1.
What is the InChIKey of methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate?
The InChIKey is MRUZIHWSRHGDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-20-16(19)10-11-21-12-6-8-13(9-7-12)22-17-18-14-4-2-3-5-15(14)23-17/h2-9H,10-11H2,1H3.
What are the key properties of methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate?
methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate has a molecular weight of 329.38 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate is sourced from PubChem (CID 57116230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).