(2-methylphenyl) 1,3-benzothiazole-6-carboxylate

C15H11NO2S — CID 2392195

IUPAC(2-methylphenyl) 1,3-benzothiazole-6-carboxylate
SMILESCc1ccccc1OC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C15H11NO2S/c1-10-4-2-3-5-13(10)18-15(17)11-6-7-12-14(8-11)19-9-16-12/h2-9H,1H3
InChIKeyZLFLWVQFIQBQDW-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.82
Rot. Bonds2

About (2-methylphenyl) 1,3-benzothiazole-6-carboxylate

(2-methylphenyl) 1,3-benzothiazole-6-carboxylate (PubChem CID 2392195) has the molecular formula C15H11NO2S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2-methylphenyl) 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl) 1,3-benzothiazole-6-carboxylate
PubChem CID2392195
Molecular FormulaC15H11NO2S
Molecular Weight269.32 g/mol
Exact Mass269.05
IUPAC Name(2-methylphenyl) 1,3-benzothiazole-6-carboxylate
SMILESCc1ccccc1OC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C15H11NO2S/c1-10-4-2-3-5-13(10)18-15(17)11-6-7-12-14(8-11)19-9-16-12/h2-9H,1H3
InChIKeyZLFLWVQFIQBQDW-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'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 1,3-benzothiazole-6-carboxylate?
The IUPAC name of (2-methylphenyl) 1,3-benzothiazole-6-carboxylate (CID 2392195) is (2-methylphenyl) 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for (2-methylphenyl) 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for (2-methylphenyl) 1,3-benzothiazole-6-carboxylate is Cc1ccccc1OC(=O)c1ccc2ncsc2c1.
What is the InChIKey of (2-methylphenyl) 1,3-benzothiazole-6-carboxylate?
The InChIKey is ZLFLWVQFIQBQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-10-4-2-3-5-13(10)18-15(17)11-6-7-12-14(8-11)19-9-16-12/h2-9H,1H3.
What are the key properties of (2-methylphenyl) 1,3-benzothiazole-6-carboxylate?
(2-methylphenyl) 1,3-benzothiazole-6-carboxylate 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-methylphenyl) 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 2392195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).