(2-methyl-1,3-benzothiazol-6-yl) benzoate

C15H11NO2S — CID 836197

IUPAC(2-methyl-1,3-benzothiazol-6-yl) benzoate
SMILESCc1nc2ccc(OC(=O)c3ccccc3)cc2s1
InChIInChI=1S/C15H11NO2S/c1-10-16-13-8-7-12(9-14(13)19-10)18-15(17)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyFUGSDYVTSYXJDG-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.82
Rot. Bonds2

About (2-methyl-1,3-benzothiazol-6-yl) benzoate

(2-methyl-1,3-benzothiazol-6-yl) benzoate (PubChem CID 836197) has the molecular formula C15H11NO2S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2-methyl-1,3-benzothiazol-6-yl) benzoate.

Molecular Properties

Compound Name(2-methyl-1,3-benzothiazol-6-yl) benzoate
PubChem CID836197
Molecular FormulaC15H11NO2S
Molecular Weight269.32 g/mol
Exact Mass269.05
IUPAC Name(2-methyl-1,3-benzothiazol-6-yl) benzoate
SMILESCc1nc2ccc(OC(=O)c3ccccc3)cc2s1
InChIInChI=1S/C15H11NO2S/c1-10-16-13-8-7-12(9-14(13)19-10)18-15(17)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyFUGSDYVTSYXJDG-UHFFFAOYSA-N
XLogP3.82
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methyl-1,3-benzothiazol-6-yl) benzoate with MolForge

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

Launch Full Analysis

Related Compounds

4-(6-Methoxy-1,3-benzothiazol-2-yl)aniline
CID 391870
3-(2-Benzothiazolyl)coumarin
CID 395989
2-Methyl-benzothiazole-6-carboxylic acid (4-methoxy-phenyl)-amide
CID 1085963
(2-Methyl-1,3-benzothiazol-5-yl)methyl 2-methoxybenzoate
CID 2354514
2-(1,3-Benzothiazol-2-ylmethoxy)benzamide
CID 7642112
2-(4-Fluorophenyl)-6-methoxy-1,3-benzothiazole
CID 12179987
N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 718830
2-(2-Fluorophenyl)-6-Methoxy-1,3-Benzothiazole
CID 25232189
2,3,4,5,6-Pentafluoro-benzoic acid 2-(2-sulfamoyl-benzothiazol-6-yloxy)-ethyl ester
CID 10576231
2,3,4,5,6-Pentafluoro-benzoic acid 2-sulfamoyl-benzothiazol-6-yl ester
CID 10693598
1,3-Benzothiazol-2-ylmethyl 2-hydroxybenzoate
CID 2390727
2-(benzothiazol-2-ylmethoxy)benzoic Acid
CID 8196429

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzothiazol-6-yl) benzoate?
The IUPAC name of (2-methyl-1,3-benzothiazol-6-yl) benzoate (CID 836197) is (2-methyl-1,3-benzothiazol-6-yl) benzoate.
What is the SMILES notation for (2-methyl-1,3-benzothiazol-6-yl) benzoate?
The canonical SMILES for (2-methyl-1,3-benzothiazol-6-yl) benzoate is Cc1nc2ccc(OC(=O)c3ccccc3)cc2s1.
What is the InChIKey of (2-methyl-1,3-benzothiazol-6-yl) benzoate?
The InChIKey is FUGSDYVTSYXJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-10-16-13-8-7-12(9-14(13)19-10)18-15(17)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of (2-methyl-1,3-benzothiazol-6-yl) benzoate?
(2-methyl-1,3-benzothiazol-6-yl) benzoate has a molecular weight of 269.32 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzothiazol-6-yl) benzoate is sourced from PubChem (CID 836197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).