1-methylbenzo[e][1,2]benzothiazole

C12H9NS — CID 22332694

IUPAC1-methylbenzo[e][1,2]benzothiazole
SMILESCc1nsc2ccc3ccccc3c12
InChIInChI=1S/C12H9NS/c1-8-12-10-5-3-2-4-9(10)6-7-11(12)14-13-8/h2-7H,1H3
InChIKeyWMZCGJLJTTWUCI-UHFFFAOYSA-N
MW199.28 g/mol
LogP3.76
Rot. Bonds

About 1-methylbenzo[e][1,2]benzothiazole

1-methylbenzo[e][1,2]benzothiazole (PubChem CID 22332694) has the molecular formula C12H9NS and a molecular weight of 199.28 g/mol. Its IUPAC name is 1-methylbenzo[e][1,2]benzothiazole.

Molecular Properties

Compound Name1-methylbenzo[e][1,2]benzothiazole
PubChem CID22332694
Molecular FormulaC12H9NS
Molecular Weight199.28 g/mol
Exact Mass199.05
IUPAC Name1-methylbenzo[e][1,2]benzothiazole
SMILESCc1nsc2ccc3ccccc3c12
InChIInChI=1S/C12H9NS/c1-8-12-10-5-3-2-4-9(10)6-7-11(12)14-13-8/h2-7H,1H3
InChIKeyWMZCGJLJTTWUCI-UHFFFAOYSA-N
XLogP3.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methylbenzo[e][1,2]benzothiazole?
The IUPAC name of 1-methylbenzo[e][1,2]benzothiazole (CID 22332694) is 1-methylbenzo[e][1,2]benzothiazole.
What is the SMILES notation for 1-methylbenzo[e][1,2]benzothiazole?
The canonical SMILES for 1-methylbenzo[e][1,2]benzothiazole is Cc1nsc2ccc3ccccc3c12.
What is the InChIKey of 1-methylbenzo[e][1,2]benzothiazole?
The InChIKey is WMZCGJLJTTWUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS/c1-8-12-10-5-3-2-4-9(10)6-7-11(12)14-13-8/h2-7H,1H3.
What are the key properties of 1-methylbenzo[e][1,2]benzothiazole?
1-methylbenzo[e][1,2]benzothiazole has a molecular weight of 199.28 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylbenzo[e][1,2]benzothiazole is sourced from PubChem (CID 22332694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).