Mycobacterium tuberculosis shikimate kinase inhibitors
| Sonrisas canónicas | C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=CC=CO3 |
|---|---|
| IUPAC Name | 3-(furan-2-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one |
| InChIKey | DZUDSAYOEVFSAS-UHFFFAOYSA-N |
| INCHI | 1S/C13H10N2O2S/c16-12-10-5-1-2-6-11(10)14-13(18)15(12)8-9-4-3-7-17-9/h1-7H,8H2,(H,14,18) |
| Isómeros SMILES | C1=CC=C2C(=C1)C(=O)N(C(=S)N2)CC3=CC=CO3 |
| Peso molecular | 258.3 |
| Reaxy-Rn | 26661053 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26661053&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Clase | Diazanaphthalenes |
| Subclass | Benzodiazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Quinazolines |
| Alternative Parents | 2-Thiopyrimidines Pyrimidones Pyrimidinethiones Benzenoids Vinylogous amides Furans Heteroaromatic compounds Lactams Thioureas Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Quinazoline - 2-thiopyrimidine - Thiopyrimidine - Pyrimidinethione - Pyrimidone - Pyrimidine - Benzenoid - Furan - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. |
| External Descriptors | Not available |
| Peso molecular | 258.300 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 2 |
| Exact Mass | 258.046 Da |
| Monoisotopic Mass | 258.046 Da |
| Topological Polar Surface Area | 77.600 Ų |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Complexity | 361.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
