ChemDB: Chemical Search
Download
Chemical ID: 6275965
Chemical ID:
6275965
Name [?]:
3-butoxy-N-(6-chloro-3-prop-2-ynyl-benzothiazol-2-ylidene)-benzamide
SMILES [?]:
CCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)Cl)CC#C
InChi [?]:
InChI=1/C21H19ClN2O2S/c1-3-5-12-26-17-8-6-7-15(13-17)20(25)23-21-24(11-4-2)18-10-9-16(22)14-19(18)27-21/h2,6-10,13-14H,3,5,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,2,26,3,8,9,7,19,18,25,4,11,21,10,20,6,17,22,12,15,24,14,16,13,5,23/rA:27nCCCCOCCCCCCCONCNCCCCCCSClCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;s16;s25;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19ClN2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1119 |
Area: | 621.058 |
Solvation: | -3.41456 |
Coulombic: | -34.9996 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 398.907 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.0 |
LogP (Chemaxon): | 6.37 |
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 |
---|