1-(2-HYDROXYETHYL)PYRIDINIUM 2-MERCAPTOBENZOTHIAZOLE
General Information
| Mainterm | 1-(2-HYDROXYETHYL)PYRIDINIUM 2-MERCAPTOBENZOTHIAZOLE |
| CAS Reg.No.(or other ID) | 5468-43-9 |
| Regnum |
175.105 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24181775 |
| IUPAC Name | 1,3-benzothiazole-2-thiolate;2-pyridin-1-ium-1-ylethanol |
| InChI | InChI=1S/C7H10NO.C7H5NS2/c9-7-6-8-4-2-1-3-5-8;9-7-8-5-3-1-2-4-6(5)10-7/h1-5,9H,6-7H2;1-4H,(H,8,9)/q+1;/p-1 |
| InChI Key | SKFKQRIBZKXTSZ-UHFFFAOYSA-M |
| Canonical SMILES | C1=CC=[N+](C=C1)CCO.C1=CC=C2C(=C1)N=C(S2)[S-] |
| Molecular Formula | C14H14N2OS2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 290.399 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Complexity | 198.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B z I A B g A A A A A A A A A A A A A A A A A W A A A A A 8 Q A A A A A A A A F g B / A A A H g Q A C A A A C A j h 1 g Y 8 w b M M E g i k A T R n R A C D 8 a B x C j h I 2 D w 4 Z J g K M O L g k Z G E I A h g g A D Y y A c Q A A A A A A A A A A A A A Q A A A A A A A A A C A A A A A A A A A A = = |
| Topological Polar Surface Area | 66.2 |
| Monoisotopic Mass | 290.055 |
| Exact Mass | 290.055 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | |
| Molecular Framework | Not available |
| Substituents | 1,3-benzothiazole - Pyridine - Pyridinium - Benzenoid - Thiazole - Azole - Heteroaromatic compound - Azacycle - Alkanolamine - Organic zwitterion - Alcohol - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
From ClassyFire