ChemDB: Chemical Search
Download
Chemical ID: 6279401
Chemical ID:
6279401
Name [?]:
ethyl 2-[2-(4-butoxybenzoyl)imino-6-chloro-benzothiazol-3-yl]acetate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)Cl)CC(=O)OCC
InChi [?]:
InChI=1/C22H23ClN2O4S/c1-3-5-12-29-17-9-6-15(7-10-17)21(27)24-22-25(14-20(26)28-4-2)18-11-8-16(23)13-19(18)30-22/h6-11,13H,3-5,12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,29,3,8,10,19,7,11,18,4,21,25,9,20,6,17,22,26,12,15,24,14,16,27,13,28,5,23/E:(6,7)(9,10)/rA:30nCCCCOCCCCCCCONCNCCCCCCSClCCOOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;w14;s15;s16;s17;d18;s19;d20;d17s21;s15s22;s20;s16;s25;d26;s26;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23ClN2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4198 |
Area: | 673.661 |
Solvation: | -4.42174 |
Coulombic: | -51.2196 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 446.948 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.86 |
LogP (Chemaxon): | 6.01 |
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 |
---|