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Chemical ID: 6274800
Chemical ID:
6274800
Name [?]:
N-(3-allyl-6-methylsulfonyl-benzothiazol-2-ylidene)-4-ethoxy-benzamide
SMILES [?]:
CCOc1ccc(cc1)C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CC=C
InChi [?]:
InChI=1/C20H20N2O4S2/c1-4-12-22-17-11-10-16(28(3,24)25)13-18(17)27-20(22)21-19(23)14-6-8-15(9-7-14)26-5-2/h4,6-11,13H,1,5,12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:28,1,25,27,2,6,8,5,9,17,16,26,19,7,4,18,15,20,10,13,12,14,11,23,24,3,21,22/E:(6,7)(8,9)(24,25)/CRV:28.6/rA:28nCCOCCCCCCCONCNCCCCCCSSOOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;w12;s13;s14;s15;d16;s17;d18;d15s19;s13s20;s18;d22;d22;s22;s14;s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O4S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8166 |
Area: | 617.512 |
Solvation: | -4.62122 |
Coulombic: | -35.1785 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 416.516 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.32 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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