ChemDB: Chemical Search
Download
Chemical ID: 6273722
Chemical ID:
6273722
Name [?]:
N-(3-allyl-6-methyl-benzothiazol-2-ylidene)-3-pentoxy-benzamide
SMILES [?]:
CCCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)C)CC=C
InChi [?]:
InChI=1/C23H26N2O2S/c1-4-6-7-14-27-19-10-8-9-18(16-19)22(26)24-23-25(13-5-2)20-12-11-17(3)15-21(20)28-23/h5,8-12,15-16H,2,4,6-7,13-14H2,1,3H3
InChi Info:
AuxInfo=1/0/N:1,28,25,2,27,3,4,9,10,8,20,19,26,5,22,12,21,11,7,18,23,13,16,15,17,14,6,24/rA:28nCCCCCOCCCCCCCONCNCCCCCCSCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;s17;s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1751 |
Area: | 640.188 |
Solvation: | -2.82961 |
Coulombic: | -35.4221 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.531 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.73 |
LogP (Chemaxon): | 7.18 |
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 |
---|