methyl 2-(1,2-benzothiazol-3-yl)acetate

C10H9NO2S — CID 610070

IUPACmethyl 2-(1,2-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cc1nsc2ccccc12
InChIInChI=1S/C10H9NO2S/c1-13-10(12)6-8-7-4-2-3-5-9(7)14-11-8/h2-5H,6H2,1H3
InChIKeyWRZIEXYOQMHLNS-UHFFFAOYSA-N
MW207.25 g/mol
LogP2.01
Rot. Bonds2

About methyl 2-(1,2-benzothiazol-3-yl)acetate

methyl 2-(1,2-benzothiazol-3-yl)acetate (PubChem CID 610070) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is methyl 2-(1,2-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,2-benzothiazol-3-yl)acetate
PubChem CID610070
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Namemethyl 2-(1,2-benzothiazol-3-yl)acetate
SMILESCOC(=O)Cc1nsc2ccccc12
InChIInChI=1S/C10H9NO2S/c1-13-10(12)6-8-7-4-2-3-5-9(7)14-11-8/h2-5H,6H2,1H3
InChIKeyWRZIEXYOQMHLNS-UHFFFAOYSA-N
XLogP2.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,2-benzothiazol-3-yl)acetate?
The IUPAC name of methyl 2-(1,2-benzothiazol-3-yl)acetate (CID 610070) is methyl 2-(1,2-benzothiazol-3-yl)acetate.
What is the SMILES notation for methyl 2-(1,2-benzothiazol-3-yl)acetate?
The canonical SMILES for methyl 2-(1,2-benzothiazol-3-yl)acetate is COC(=O)Cc1nsc2ccccc12.
What is the InChIKey of methyl 2-(1,2-benzothiazol-3-yl)acetate?
The InChIKey is WRZIEXYOQMHLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-13-10(12)6-8-7-4-2-3-5-9(7)14-11-8/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(1,2-benzothiazol-3-yl)acetate?
methyl 2-(1,2-benzothiazol-3-yl)acetate has a molecular weight of 207.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2-benzothiazol-3-yl)acetate is sourced from PubChem (CID 610070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).