ChemDB: Chemical Search
Download
Chemical ID: 5750405
Chemical ID:
5750405
Name [?]:
2-(4-bromophenyl)imino-5-[(4-hydroxy-3-methoxy-phenyl)methylene]thiazol-4-ol
SMILES [?]:
COc1cc(ccc1O)C=C2C(=NC(=Nc3ccc(cc3)Br)S2)O
InChi [?]:
InChI=1/C17H13BrN2O3S/c1-23-14-8-10(2-7-13(14)21)9-15-16(22)20-17(24-15)19-12-5-3-11(18)4-6-12/h2-9,21H,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,6,18,20,17,21,7,4,10,5,19,16,8,3,11,12,14,22,15,13,9,24,2,23/E:(3,4)(5,6)/rA:24nCOCCCCCCOCCCNCNCCCCCCBrSO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s11s14;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrN2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.45004 |
Area: | 548.681 |
Solvation: | -4.26698 |
Coulombic: | -54.2074 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 405.267 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.7 |
LogP (Chemaxon): | 5.3 |
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 |
---|