ChemDB: Chemical Search
Download
Chemical ID: 4271219
Chemical ID:
4271219
Name [?]:
2-[4-(3,4-dichlorophenyl)thiazol-2-yl]-3-(4-hydroxyphenyl)-prop-2-enenitrile
SMILES [?]:
c1cc(ccc1C=C(C#N)c2nc(cs2)c3ccc(c(c3)Cl)Cl)O
InChi [?]:
InChI=1/C18H10Cl2N2OS/c19-15-6-3-12(8-16(15)20)17-10-24-18(22-17)13(9-21)7-11-1-4-14(23)5-2-11/h1-8,10,23H
InChi Info:
AuxInfo=1/0/N:1,5,17,2,4,18,7,21,9,14,6,16,8,3,19,20,13,11,23,22,10,12,24,15/E:(1,2)(4,5)/rA:24nCCCCCCCCCNCNCCSCCCCCCClClO/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;t9;s8;d11;s12;d13;s11s14;s13;s16;d17;s18;d19;d16s20;s20;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H10Cl2N2OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.538 |
Area: | 578.25 |
Solvation: | -2.91831 |
Coulombic: | -27.8741 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 373.256 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.14 |
LogP (Chemaxon): | 5.68 |
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 |
---|