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N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]furan-2-carboxamide , CAS No.6135-38-2
Basic Description
Synonyms
MLS000684915 | N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]furan-2-carboxamide | SMR000268375 | REGID_for_CID_738234 | N-{[(4-phenyl-1,3-thiazol-2-yl)amino]carbonothioyl}-2-furamide | Opera_ID_169 | CBMicro_006475 | Oprea1_875580 | cid_738234 | BDBM79871
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Furans
Subclass
Furoic acid and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Furoic acid and derivatives
Alternative Parents
2,4-disubstituted thiazoles Benzene and substituted derivatives Heteroaromatic compounds Thioureas Oxacyclic compounds Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Furoic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Thiourea - Carboxylic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as furoic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]furan-2-carboxamide
INCHI
InChI=1S/C15H11N3O2S2/c19-13(12-7-4-8-20-12)17-14(21)18-15-16-11(9-22-15)10-5-2-1-3-6-10/h1-9H,(H2,16,17,18,19,21)
InChIKey
PXKKBCJSETYFNQ-UHFFFAOYSA-N
Smiles
C1=CC=C(C=C1)C2=CSC(=N2)NC(=S)NC(=O)C3=CC=CO3
Isomeric SMILES
C1=CC=C(C=C1)C2=CSC(=N2)NC(=S)NC(=O)C3=CC=CO3
PubChem CID
738234
Molecular Weight
329.4
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
329.400 g/mol
XLogP3
3.900
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
329.029 Da
Monoisotopic Mass
329.029 Da
Topological Polar Surface Area
127.000 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
416.000
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
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