(2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate

C14H11NO2S — CID 92644445

IUPAC(2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate
SMILESCC(=O)Oc1cc2sc(C)nc2c2ccccc12
InChIInChI=1S/C14H11NO2S/c1-8-15-14-11-6-4-3-5-10(11)12(17-9(2)16)7-13(14)18-8/h3-7H,1-2H3
InChIKeyPSVJQZAVRKCKJV-UHFFFAOYSA-N
MW257.31 g/mol
LogP3.68
Rot. Bonds1

About (2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate

(2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate (PubChem CID 92644445) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is (2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate.

Molecular Properties

Compound Name(2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate
PubChem CID92644445
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name(2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate
SMILESCC(=O)Oc1cc2sc(C)nc2c2ccccc12
InChIInChI=1S/C14H11NO2S/c1-8-15-14-11-6-4-3-5-10(11)12(17-9(2)16)7-13(14)18-8/h3-7H,1-2H3
InChIKeyPSVJQZAVRKCKJV-UHFFFAOYSA-N
XLogP3.68
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methylbenzo[e][1,3]benzothiazol-5-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-methylbenzo[e][1,3]benzothiazol-5-yl) acetate?
The IUPAC name of (2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate (CID 92644445) is (2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate.
What is the SMILES notation for (2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate?
The canonical SMILES for (2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate is CC(=O)Oc1cc2sc(C)nc2c2ccccc12.
What is the InChIKey of (2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate?
The InChIKey is PSVJQZAVRKCKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c1-8-15-14-11-6-4-3-5-10(11)12(17-9(2)16)7-13(14)18-8/h3-7H,1-2H3.
What are the key properties of (2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate?
(2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate has a molecular weight of 257.31 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylbenzo[e][1,3]benzothiazol-5-yl) acetate is sourced from PubChem (CID 92644445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).