ChemDB: Chemical Search
Download
Chemical ID: 5152082
Chemical ID:
5152082
Name [?]:
3-[2-[(3-ethyl-5-methyl-benzothiazol-2-ylidene)methyl]benzothiazol-3-yl]propane-1-sulfonate
SMILES [?]:
CCN1c2cc(ccc2SC1=Cc3[n+](c4ccccc4s3)CCCS(=O)(=O)[O-])C
InChi [?]:
InChI=1/C21H22N2O3S3/c1-3-22-17-13-15(2)9-10-19(17)28-20(22)14-21-23(11-6-12-29(24,25)26)16-7-4-5-8-18(16)27-21/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,17,18,23,16,19,7,8,22,24,5,12,6,15,4,20,9,11,13,3,14,26,27,28,21,10,25/E:(24,25,26)/CRV:23+1,26-1,29.6/rA:29nCCNCCCCCCSCCCN+CCCCCCSCCCSOOO-C/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s3s10;w11;s12;d13;s14;s15;d16;s17;d18;d15s19;s13s20;s14;s22;s23;s24;d25;d25;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O3S3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.3231 |
Area: | 635.298 |
Solvation: | -39.2055 |
Coulombic: | 1.72584 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 446.609 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.23 |
LogP (Chemaxon): | 1.45 |
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 |
---|