3-phenylbenzo[f][1,2]benzothiazole

C17H11NS — CID 132566230

IUPAC3-phenylbenzo[f][1,2]benzothiazole
SMILESc1ccc(-c2nsc3cc4ccccc4cc23)cc1
InChIInChI=1S/C17H11NS/c1-2-6-12(7-3-1)17-15-10-13-8-4-5-9-14(13)11-16(15)19-18-17/h1-11H
InChIKeyVRNWDVNGMVNISX-UHFFFAOYSA-N
MW261.35 g/mol
LogP5.12
Rot. Bonds1

About 3-phenylbenzo[f][1,2]benzothiazole

3-phenylbenzo[f][1,2]benzothiazole (PubChem CID 132566230) has the molecular formula C17H11NS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-phenylbenzo[f][1,2]benzothiazole.

Molecular Properties

Compound Name3-phenylbenzo[f][1,2]benzothiazole
PubChem CID132566230
Molecular FormulaC17H11NS
Molecular Weight261.35 g/mol
Exact Mass261.06
IUPAC Name3-phenylbenzo[f][1,2]benzothiazole
SMILESc1ccc(-c2nsc3cc4ccccc4cc23)cc1
InChIInChI=1S/C17H11NS/c1-2-6-12(7-3-1)17-15-10-13-8-4-5-9-14(13)11-16(15)19-18-17/h1-11H
InChIKeyVRNWDVNGMVNISX-UHFFFAOYSA-N
XLogP5.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.35
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenylbenzo[f][1,2]benzothiazole?
The IUPAC name of 3-phenylbenzo[f][1,2]benzothiazole (CID 132566230) is 3-phenylbenzo[f][1,2]benzothiazole.
What is the SMILES notation for 3-phenylbenzo[f][1,2]benzothiazole?
The canonical SMILES for 3-phenylbenzo[f][1,2]benzothiazole is c1ccc(-c2nsc3cc4ccccc4cc23)cc1.
What is the InChIKey of 3-phenylbenzo[f][1,2]benzothiazole?
The InChIKey is VRNWDVNGMVNISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NS/c1-2-6-12(7-3-1)17-15-10-13-8-4-5-9-14(13)11-16(15)19-18-17/h1-11H.
What are the key properties of 3-phenylbenzo[f][1,2]benzothiazole?
3-phenylbenzo[f][1,2]benzothiazole has a molecular weight of 261.35 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbenzo[f][1,2]benzothiazole is sourced from PubChem (CID 132566230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).