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WAY-616296 - 10mM in DMSO, high purity , CAS No.503065-67-6
Basic Description
Specifications & Purity
10mM in DMSO
Storage Temp
Store at -80°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Antimycobacterial activity
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Amino acids, peptides, and analogues
Intermediate Tree Nodes
Amino acids and derivatives
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Phenoxy compounds Phenol ethers Alkyl aryl ethers Imidazolidinones Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Alpha-amino acid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Imidazolidine - Thiourea - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), 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.
Product Properties
ALogP
3.397
HBD Count
2
Rotatable Bond
4
Names and Identifiers
IUPAC Name
(5Z)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
INCHI
InChI=1S/C17H14N2O2S/c20-16-15(18-17(22)19-16)10-13-7-4-8-14(9-13)21-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,18,19,20,22)/b15-10-
InChIKey
ROVFVJUJKZFITG-GDNBJRDFSA-N
Smiles
C1=CC=C(C=C1)COC2=CC=CC(=C2)C=C3C(=O)NC(=S)N3
Isomeric SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)/C=C\3/C(=O)NC(=S)N3
PubChem CID
2246741
Molecular Weight
310.37
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
DMSO(mM) Max Solubility
10
Molecular Weight
310.400 g/mol
XLogP3
3.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
310.078 Da
Monoisotopic Mass
310.078 Da
Topological Polar Surface Area
82.500 Ų
Heavy Atom Count
22
Formal Charge
0
Complexity
458.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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