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

C10H9NO3S — CID 11148787

IUPACmethyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate
SMILESCOC(=O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C10H9NO3S/c1-14-9(12)6-11-10(13)7-4-2-3-5-8(7)15-11/h2-5H,6H2,1H3
InChIKeyKNYFJYVFUYERQR-UHFFFAOYSA-N
MW223.25 g/mol
LogP1.24
Rot. Bonds2

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

methyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate (PubChem CID 11148787) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate
PubChem CID11148787
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Namemethyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate
SMILESCOC(=O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C10H9NO3S/c1-14-9(12)6-11-10(13)7-4-2-3-5-8(7)15-11/h2-5H,6H2,1H3
InChIKeyKNYFJYVFUYERQR-UHFFFAOYSA-N
XLogP1.24
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate?
The IUPAC name of methyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate (CID 11148787) is methyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate.
What is the SMILES notation for methyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate?
The canonical SMILES for methyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate is COC(=O)Cn1sc2ccccc2c1=O.
What is the InChIKey of methyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate?
The InChIKey is KNYFJYVFUYERQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-14-9(12)6-11-10(13)7-4-2-3-5-8(7)15-11/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate?
methyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate has a molecular weight of 223.25 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-oxo-1,2-benzothiazol-2-yl)acetate is sourced from PubChem (CID 11148787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).