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Compound Fr13668

CAT: 0013-GTR19269950-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269950-02Size:5 mg
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Description
Compound Fr13668, with CAS No. 7113-10-2, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13668 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
7113-10-2
Smiles
OC (=O) C1=CSC (=N1) C1=CC=CC=C1
Molecular Formula
C10H7NO2S
Molecular Weight
205.24
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-Phenyl-4-carboxythiazole
CAS Number7113-10-2
PubChem CID138928
IUPAC Name2-phenyl-1,3-thiazole-4-carboxylic acid
Molecular FormulaC10H7NO2S
Molecular Weight205.23
XLogP2.5
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity216
SMILES
C1=CC=C(C=C1)C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C10H7NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChIKey
IBUSLNJQKLZPNR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Phenyl-4-carboxythiazole
CAS: 7113-10-2
CID: 138928
Formula: C10H7NO2S
MW: 205.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight205.23
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass205.01974964
Monoisotopic Mass205.01974964
Topological Polar Surface Area78.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity216
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

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GTR19269952Compound Fr13675

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