benzo[e][1,2]benzothiazole

C11H7NS — CID 46892800

IUPACbenzo[e][1,2]benzothiazole
SMILESc1ccc2c(c1)ccc1sncc12
InChIInChI=1S/C11H7NS/c1-2-4-9-8(3-1)5-6-11-10(9)7-12-13-11/h1-7H
InChIKeyXYKSABPYIZPLRX-UHFFFAOYSA-N
MW185.25 g/mol
LogP3.45
Rot. Bonds

About benzo[e][1,2]benzothiazole

benzo[e][1,2]benzothiazole (PubChem CID 46892800) has the molecular formula C11H7NS and a molecular weight of 185.25 g/mol. Its IUPAC name is benzo[e][1,2]benzothiazole.

Molecular Properties

Compound Namebenzo[e][1,2]benzothiazole
PubChem CID46892800
Molecular FormulaC11H7NS
Molecular Weight185.25 g/mol
Exact Mass185.03
IUPAC Namebenzo[e][1,2]benzothiazole
SMILESc1ccc2c(c1)ccc1sncc12
InChIInChI=1S/C11H7NS/c1-2-4-9-8(3-1)5-6-11-10(9)7-12-13-11/h1-7H
InChIKeyXYKSABPYIZPLRX-UHFFFAOYSA-N
XLogP3.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzo[e][1,2]benzothiazole?
The IUPAC name of benzo[e][1,2]benzothiazole (CID 46892800) is benzo[e][1,2]benzothiazole.
What is the SMILES notation for benzo[e][1,2]benzothiazole?
The canonical SMILES for benzo[e][1,2]benzothiazole is c1ccc2c(c1)ccc1sncc12.
What is the InChIKey of benzo[e][1,2]benzothiazole?
The InChIKey is XYKSABPYIZPLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NS/c1-2-4-9-8(3-1)5-6-11-10(9)7-12-13-11/h1-7H.
What are the key properties of benzo[e][1,2]benzothiazole?
benzo[e][1,2]benzothiazole has a molecular weight of 185.25 g/mol, XLogP of 3.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[e][1,2]benzothiazole is sourced from PubChem (CID 46892800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).