4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile

C18H17BN2OS — CID 172599502

IUPAC4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile
SMILESCc1nc2ccc3cc(OC4CCB(C#N)CC4)ccc3c2s1
InChIInChI=1S/C18H17BN2OS/c1-12-21-17-5-2-13-10-15(3-4-16(13)18(17)23-12)22-14-6-8-19(11-20)9-7-14/h2-5,10,14H,6-9H2,1H3
InChIKeyXPBRILCRIUGDOO-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.86
Rot. Bonds2

About 4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile

4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile (PubChem CID 172599502) has the molecular formula C18H17BN2OS and a molecular weight of 320.23 g/mol. Its IUPAC name is 4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile
PubChem CID172599502
Molecular FormulaC18H17BN2OS
Molecular Weight320.23 g/mol
Exact Mass320.12
IUPAC Name4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile
SMILESCc1nc2ccc3cc(OC4CCB(C#N)CC4)ccc3c2s1
InChIInChI=1S/C18H17BN2OS/c1-12-21-17-5-2-13-10-15(3-4-16(13)18(17)23-12)22-14-6-8-19(11-20)9-7-14/h2-5,10,14H,6-9H2,1H3
InChIKeyXPBRILCRIUGDOO-UHFFFAOYSA-N
XLogP4.86
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile?
The IUPAC name of 4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile (CID 172599502) is 4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile.
What is the SMILES notation for 4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile?
The canonical SMILES for 4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile is Cc1nc2ccc3cc(OC4CCB(C#N)CC4)ccc3c2s1.
What is the InChIKey of 4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile?
The InChIKey is XPBRILCRIUGDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN2OS/c1-12-21-17-5-2-13-10-15(3-4-16(13)18(17)23-12)22-14-6-8-19(11-20)9-7-14/h2-5,10,14H,6-9H2,1H3.
What are the key properties of 4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile?
4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile has a molecular weight of 320.23 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile is sourced from PubChem (CID 172599502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).