ChemDB: Chemical Search
Download
Chemical ID: 4314716
Chemical ID:
4314716
Name [?]:
5-[(5-chloro-2-hydroxy-3-methoxy-phenyl)methylene]-2-(p-tolyl)thiazol-4-one
SMILES [?]:
Cc1ccc(cc1)C2=NC(=O)C(=Cc3cc(cc(c3O)OC)Cl)S2
InChi [?]:
InChI=1/C18H14ClNO3S/c1-10-3-5-11(6-4-10)18-20-17(22)15(24-18)8-12-7-13(19)9-14(23-2)16(12)21/h3-9,21H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,3,7,4,6,15,13,17,2,5,14,16,18,12,19,10,8,23,9,20,11,21,24/E:(3,4)(5,6)/rA:24nCCCCCCCCNCOCCCCCCCCOOCClS/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s18;s21;s16;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClNO3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0634 |
Area: | 556.76 |
Solvation: | -3.85558 |
Coulombic: | -42.0205 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 359.827 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.25 |
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 |
---|