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

C16H13NO3S — CID 678349

IUPAC(2-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCc1ccccc1OC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C16H13NO3S/c1-11-6-2-4-8-13(11)20-15(18)10-17-12-7-3-5-9-14(12)21-16(17)19/h2-9H,10H2,1H3
InChIKeyTVERHFZWAAKEAQ-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.98
Rot. Bonds3

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

(2-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 678349) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is (2-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name(2-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID678349
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name(2-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCc1ccccc1OC(=O)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C16H13NO3S/c1-11-6-2-4-8-13(11)20-15(18)10-17-12-7-3-5-9-14(12)21-16(17)19/h2-9H,10H2,1H3
InChIKeyTVERHFZWAAKEAQ-UHFFFAOYSA-N
XLogP2.98
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2-methylphenyl) 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-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of (2-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (CID 678349) is (2-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for (2-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for (2-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is Cc1ccccc1OC(=O)Cn1c(=O)sc2ccccc21.
What is the InChIKey of (2-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is TVERHFZWAAKEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-11-6-2-4-8-13(11)20-15(18)10-17-12-7-3-5-9-14(12)21-16(17)19/h2-9H,10H2,1H3.
What are the key properties of (2-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
(2-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 299.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 678349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).