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

C18H15BN2O2S — CID 172599163

IUPAC4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile
SMILESN#CB1CCC(Oc2ccc3c(ccc4nc(C=O)sc43)c2)CC1
InChIInChI=1S/C18H15BN2O2S/c20-11-19-7-5-13(6-8-19)23-14-2-3-15-12(9-14)1-4-16-18(15)24-17(10-22)21-16/h1-4,9-10,13H,5-8H2
InChIKeyJDENRXVCCHNEEG-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.36
Rot. Bonds3

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

4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile (PubChem CID 172599163) has the molecular formula C18H15BN2O2S and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile
PubChem CID172599163
Molecular FormulaC18H15BN2O2S
Molecular Weight334.21 g/mol
Exact Mass334.09
IUPAC Name4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile
SMILESN#CB1CCC(Oc2ccc3c(ccc4nc(C=O)sc43)c2)CC1
InChIInChI=1S/C18H15BN2O2S/c20-11-19-7-5-13(6-8-19)23-14-2-3-15-12(9-14)1-4-16-18(15)24-17(10-22)21-16/h1-4,9-10,13H,5-8H2
InChIKeyJDENRXVCCHNEEG-UHFFFAOYSA-N
XLogP4.36
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile
CID 172599502
4-(3,5-difluorophenoxy)borinane-1-carbonitrile
CID 174109415
6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile
CID 155231565
7-cyclopentyloxy-2-oxo-1H-quinoline-3-carbaldehyde
CID 143687945
6-(4-methylcyclohexyl)oxynaphthalene-2-carbaldehyde
CID 118243893
6-(4-propan-2-ylidenecyclohexyl)oxynaphthalene-2-carbaldehyde
CID 163848347
6-cyclopropyloxynaphthalene-2-sulfonyl chloride
CID 135175255
7-fluoro-1,3-benzothiazole-2-carbaldehyde
CID 82408642
2-methyl-6-piperidin-4-yloxyquinoline
CID 123255075
2-[6-(4-tert-butylcyclohexyl)oxyquinolin-2-yl]propan-2-amine
CID 70497244
6-[(1R,4S)-4-aminocycloheptyl]oxy-2H-isoquinolin-1-one
CID 25109597
(E)-3-(4-cyclopentyloxyphenyl)prop-2-enenitrile
CID 82161373

Frequently Asked Questions

What is the IUPAC name of 4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile?
The IUPAC name of 4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile (CID 172599163) is 4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile.
What is the SMILES notation for 4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile?
The canonical SMILES for 4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile is N#CB1CCC(Oc2ccc3c(ccc4nc(C=O)sc43)c2)CC1.
What is the InChIKey of 4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile?
The InChIKey is JDENRXVCCHNEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BN2O2S/c20-11-19-7-5-13(6-8-19)23-14-2-3-15-12(9-14)1-4-16-18(15)24-17(10-22)21-16/h1-4,9-10,13H,5-8H2.
What are the key properties of 4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile?
4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile has a molecular weight of 334.21 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formylbenzo[g][1,3]benzothiazol-7-yl)oxyborinane-1-carbonitrile is sourced from PubChem (CID 172599163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).