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

C16H13NO4S — CID 678353

IUPAC(2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCOc1ccccc1OC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C16H13NO4S/c1-20-12-7-3-4-8-13(12)21-15(18)10-17-11-6-2-5-9-14(11)22-16(17)19/h2-9H,10H2,1H3
InChIKeyRSNVVGVUOUIJCV-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.68
Rot. Bonds4

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

(2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 678353) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is (2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name(2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID678353
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name(2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCOc1ccccc1OC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C16H13NO4S/c1-20-12-7-3-4-8-13(12)21-15(18)10-17-11-6-2-5-9-14(11)22-16(17)19/h2-9H,10H2,1H3
InChIKeyRSNVVGVUOUIJCV-UHFFFAOYSA-N
XLogP2.68
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-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 (2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of (2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (CID 678353) is (2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for (2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for (2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is COc1ccccc1OC(=O)Cn1c(=O)sc2ccccc21.
What is the InChIKey of (2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is RSNVVGVUOUIJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-20-12-7-3-4-8-13(12)21-15(18)10-17-11-6-2-5-9-14(11)22-16(17)19/h2-9H,10H2,1H3.
What are the key properties of (2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
(2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 315.35 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 678353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).