5-methoxy-2-methylbenzo[e][1,3]benzothiazole

C13H11NOS — CID 768657

IUPAC5-methoxy-2-methylbenzo[e][1,3]benzothiazole
SMILESCOc1cc2sc(C)nc2c2ccccc12
InChIInChI=1S/C13H11NOS/c1-8-14-13-10-6-4-3-5-9(10)11(15-2)7-12(13)16-8/h3-7H,1-2H3
InChIKeyITQNSQLQESIJBP-UHFFFAOYSA-N
MW229.30 g/mol
LogP3.77
Rot. Bonds1

About 5-methoxy-2-methylbenzo[e][1,3]benzothiazole

5-methoxy-2-methylbenzo[e][1,3]benzothiazole (PubChem CID 768657) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is 5-methoxy-2-methylbenzo[e][1,3]benzothiazole.

Molecular Properties

Compound Name5-methoxy-2-methylbenzo[e][1,3]benzothiazole
PubChem CID768657
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC Name5-methoxy-2-methylbenzo[e][1,3]benzothiazole
SMILESCOc1cc2sc(C)nc2c2ccccc12
InChIInChI=1S/C13H11NOS/c1-8-14-13-10-6-4-3-5-9(10)11(15-2)7-12(13)16-8/h3-7H,1-2H3
InChIKeyITQNSQLQESIJBP-UHFFFAOYSA-N
XLogP3.77
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methylbenzo[e][1,3]benzothiazole?
The IUPAC name of 5-methoxy-2-methylbenzo[e][1,3]benzothiazole (CID 768657) is 5-methoxy-2-methylbenzo[e][1,3]benzothiazole.
What is the SMILES notation for 5-methoxy-2-methylbenzo[e][1,3]benzothiazole?
The canonical SMILES for 5-methoxy-2-methylbenzo[e][1,3]benzothiazole is COc1cc2sc(C)nc2c2ccccc12.
What is the InChIKey of 5-methoxy-2-methylbenzo[e][1,3]benzothiazole?
The InChIKey is ITQNSQLQESIJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c1-8-14-13-10-6-4-3-5-9(10)11(15-2)7-12(13)16-8/h3-7H,1-2H3.
What are the key properties of 5-methoxy-2-methylbenzo[e][1,3]benzothiazole?
5-methoxy-2-methylbenzo[e][1,3]benzothiazole has a molecular weight of 229.30 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methylbenzo[e][1,3]benzothiazole is sourced from PubChem (CID 768657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).