2-Chlorobenzothiazole-6-carbonitrile - CAS 80945-83-1
Catalog: |
BB036591 |
Product Name: |
2-Chlorobenzothiazole-6-carbonitrile |
CAS: |
80945-83-1 |
Synonyms: |
2-chloro-1,3-benzothiazole-6-carbonitrile; 2-chloro-1,3-benzothiazole-6-carbonitrile |
IUPAC Name: | 2-chloro-1,3-benzothiazole-6-carbonitrile |
Description: | 2-Chlorobenzothiazole-6-carbonitrile (CAS# 80945-83-1) is a useful research chemical. |
Molecular Weight: | 194.64 |
Molecular Formula: | C8H3ClN2S |
Canonical SMILES: | C1=CC2=C(C=C1C#N)SC(=N2)Cl |
InChI: | InChI=1S/C8H3ClN2S/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3H |
InChI Key: | DHBTVASVKVLZBJ-UHFFFAOYSA-N |
Boiling Point: | 336.594 °C at 760 mmHg |
Density: | 1.51 g/cm3 |
Appearance: | Solid |
MDL: | MFCD09743933 |
LogP: | 2.82138 |
Publication Number | Title | Priority Date |
WO-2021046194-A1 | Tryptoline-based benzothiazoles and their use as antibiotics and antibiotic resistance-modifying agents | 20190903 |
JP-2019502755-A | Metalloenzyme inhibitory compounds | 20151230 |
KR-20180099845-A | Metal enzyme inhibiting compound | 20151230 |
TW-201734000-A | Metalase inhibitor compound, method for inhibiting metalloenzyme activity, method for modulating metalloenzyme activity, composition, method for treating or preventing plant disease or condition, and use thereof | 20151230 |
TW-I623528-B | Metalase inhibitor compound, method for inhibiting metalloenzyme activity, composition, method for treating or preventing plant disease or condition, and use thereof | 20151230 |
Complexity: | 224 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 193.970547 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 193.970547 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 64.9 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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