ChemDB: Chemical Search
Download
Chemical ID: 5821333
Chemical ID:
5821333
Name [?]:
2-[2-methyl-4-(4-phenoxyphenyl)-thiazol-5-yl]acetic acid
SMILES [?]:
Cc1nc(c(s1)CC(=O)O)c2ccc(cc2)Oc3ccccc3
InChi [?]:
InChI=1/C18H15NO3S/c1-12-19-18(16(23-12)11-17(20)21)13-7-9-15(10-8-13)22-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,23,12,16,13,15,7,2,11,18,14,5,8,4,3,9,10,17,6/E:(3,4)(5,6)(7,8)(9,10)(20,21)/rA:23nCCNCCSCCOOCCCCCCOCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;d8;s8;s4;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15NO3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63964 |
Area: | 516.462 |
Solvation: | -3.27191 |
Coulombic: | -39.9859 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 325.383 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.4 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|