ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate

C13H15NO3S — CID 146663754

IUPACethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
SMILESCCOC(=O)CCc1nc2ccc(OC)cc2s1
InChIInChI=1S/C13H15NO3S/c1-3-17-13(15)7-6-12-14-10-5-4-9(16-2)8-11(10)18-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeyIIZCVZJFQDTQHE-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.80
Rot. Bonds5

About ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate

ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate (PubChem CID 146663754) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
PubChem CID146663754
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Nameethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate
SMILESCCOC(=O)CCc1nc2ccc(OC)cc2s1
InChIInChI=1S/C13H15NO3S/c1-3-17-13(15)7-6-12-14-10-5-4-9(16-2)8-11(10)18-12/h4-5,8H,3,6-7H2,1-2H3
InChIKeyIIZCVZJFQDTQHE-UHFFFAOYSA-N
XLogP2.80
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-methoxy-1,3-benzothiazol-2-yl)ethanamine
CID 39106649
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 22059303
ethyl 3,4-dihydroxy-4-(6-methoxy-1,3-benzothiazol-2-yl)butanoate
CID 171898169
6-methoxy-2-(nitrosomethyl)-1,3-benzothiazole
CID 123202651
ethyl (E)-3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoate
CID 83766867
ethyl 3-[6-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazol-2-yl]propanoate
CID 146663939
ethyl 3-(6-methoxyquinolin-4-yl)propanoate
CID 66736782
6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282
3-(6-ethoxy-1,3-benzothiazol-2-yl)propan-1-amine
CID 39106663
(4,5-dimethoxy-2-methylphenyl)methyl 3-(1,3-benzothiazol-2-yl)propanoate
CID 7847006
2-[(6-methoxy-1,3-benzothiazol-2-yl)methoxy]ethanamine
CID 79512407
methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 79518052

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate?
The IUPAC name of ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate (CID 146663754) is ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate is CCOC(=O)CCc1nc2ccc(OC)cc2s1.
What is the InChIKey of ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate?
The InChIKey is IIZCVZJFQDTQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-3-17-13(15)7-6-12-14-10-5-4-9(16-2)8-11(10)18-12/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate?
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate has a molecular weight of 265.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)propanoate is sourced from PubChem (CID 146663754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).