ChemDB: Chemical Search
Download
Chemical ID: 6276518
Chemical ID:
6276518
Name [?]:
N-(6-methylsulfonyl-3-prop-2-ynyl-benzothiazol-2-ylidene)-3-phenoxy-benzamide
SMILES [?]:
CS(=O)(=O)c1ccc2c(c1)sc(=NC(=O)c3cccc(c3)Oc4ccccc4)n2CC#C
InChi [?]:
InChI=1/C24H18N2O4S2/c1-3-14-26-21-13-12-20(32(2,28)29)16-22(21)31-24(26)25-23(27)17-8-7-11-19(15-17)30-18-9-5-4-6-10-18/h1,4-13,15-16H,14H2,2H3
InChi Info:
AuxInfo=1/0/N:32,1,31,26,25,27,18,17,24,28,19,6,7,30,21,10,16,23,20,5,8,9,14,12,13,29,15,3,4,22,11,2/E:(5,6)(9,10)(28,29)/CRV:32.6/rA:32nCSOOCCCCCCSCNCOCCCCCCOCCCCCCNCCC/rB:s1;d2;d2;s2;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s22;s23;d24;s25;d26;d23s27;s8s12;s29;s30;t31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H18N2O4S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0718 |
Area: | 674.812 |
Solvation: | -4.79845 |
Coulombic: | -37.199 |
Bond Count [?]
All: | 35 |
Single: | 21 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 462.543 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.12 |
LogP (Chemaxon): | 5.1 |
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 |
---|