methyl 4-(2,1-benzothiazol-3-yloxy)benzoate

C15H11NO3S — CID 66355321

IUPACmethyl 4-(2,1-benzothiazol-3-yloxy)benzoate
SMILESCOC(=O)c1ccc(Oc2snc3ccccc23)cc1
InChIInChI=1S/C15H11NO3S/c1-18-14(17)10-6-8-11(9-7-10)19-15-12-4-2-3-5-13(12)16-20-15/h2-9H,1H3
InChIKeyXANGXJRVBWTIGW-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.88
Rot. Bonds3

About methyl 4-(2,1-benzothiazol-3-yloxy)benzoate

methyl 4-(2,1-benzothiazol-3-yloxy)benzoate (PubChem CID 66355321) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 4-(2,1-benzothiazol-3-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,1-benzothiazol-3-yloxy)benzoate
PubChem CID66355321
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Namemethyl 4-(2,1-benzothiazol-3-yloxy)benzoate
SMILESCOC(=O)c1ccc(Oc2snc3ccccc23)cc1
InChIInChI=1S/C15H11NO3S/c1-18-14(17)10-6-8-11(9-7-10)19-15-12-4-2-3-5-13(12)16-20-15/h2-9H,1H3
InChIKeyXANGXJRVBWTIGW-UHFFFAOYSA-N
XLogP3.88
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,1-benzothiazol-3-yloxy)thiophene-2-carboxylic acid
CID 66436273
[4-(2,1-benzothiazol-3-yloxy)phenyl]methanamine
CID 66356165
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623
methyl 4-(2-pyridin-4-ylquinazolin-4-yl)oxybenzoate
CID 1383405
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
methyl 4-(3-phenylquinoxalin-2-yl)oxybenzoate
CID 100921620
anisole;methyl 4-methoxybenzoate
CID 158093995
methyl 4-[[5,8,11,20-tetrakis(4-methoxycarbonylphenoxy)-2-hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaenyl]oxy]benzoate
CID 44542692
3-(2,1-benzothiazol-3-yloxy)pyridine-2-carboxylic acid
CID 66355102

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,1-benzothiazol-3-yloxy)benzoate?
The IUPAC name of methyl 4-(2,1-benzothiazol-3-yloxy)benzoate (CID 66355321) is methyl 4-(2,1-benzothiazol-3-yloxy)benzoate.
What is the SMILES notation for methyl 4-(2,1-benzothiazol-3-yloxy)benzoate?
The canonical SMILES for methyl 4-(2,1-benzothiazol-3-yloxy)benzoate is COC(=O)c1ccc(Oc2snc3ccccc23)cc1.
What is the InChIKey of methyl 4-(2,1-benzothiazol-3-yloxy)benzoate?
The InChIKey is XANGXJRVBWTIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3S/c1-18-14(17)10-6-8-11(9-7-10)19-15-12-4-2-3-5-13(12)16-20-15/h2-9H,1H3.
What are the key properties of methyl 4-(2,1-benzothiazol-3-yloxy)benzoate?
methyl 4-(2,1-benzothiazol-3-yloxy)benzoate has a molecular weight of 285.32 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,1-benzothiazol-3-yloxy)benzoate is sourced from PubChem (CID 66355321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).