ethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate

C11H13NO3S — CID 152907275

IUPACethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate
SMILESCCOC(=O)COc1ccc2c(c1)CNS2
InChIInChI=1S/C11H13NO3S/c1-2-14-11(13)7-15-9-3-4-10-8(5-9)6-12-16-10/h3-5,12H,2,6-7H2,1H3
InChIKeyUGMOJEQBXBIEEU-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.74
Rot. Bonds4

About ethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate

ethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate (PubChem CID 152907275) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate
PubChem CID152907275
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Nameethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate
SMILESCCOC(=O)COc1ccc2c(c1)CNS2
InChIInChI=1S/C11H13NO3S/c1-2-14-11(13)7-15-9-3-4-10-8(5-9)6-12-16-10/h3-5,12H,2,6-7H2,1H3
InChIKeyUGMOJEQBXBIEEU-UHFFFAOYSA-N
XLogP1.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate?
The IUPAC name of ethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate (CID 152907275) is ethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate is CCOC(=O)COc1ccc2c(c1)CNS2.
What is the InChIKey of ethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate?
The InChIKey is UGMOJEQBXBIEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-2-14-11(13)7-15-9-3-4-10-8(5-9)6-12-16-10/h3-5,12H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate?
ethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate has a molecular weight of 239.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1,2-benzothiazol-5-yloxy)acetate is sourced from PubChem (CID 152907275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).