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Chemical ID: 6272938
Chemical ID:
6272938
Name [?]:
N-[3-(2-ethoxyethyl)-6-methylsulfonyl-benzothiazol-2-ylidene]-4-methyl-benzamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)c3ccc(cc3)C)S(=O)(=O)C
InChi [?]:
InChI=1/C20H22N2O4S2/c1-4-26-12-11-22-17-10-9-16(28(3,24)25)13-18(17)27-20(22)21-19(23)15-7-5-14(2)6-8-15/h5-10,13H,4,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,28,2,20,22,19,23,9,8,5,4,11,21,18,10,7,12,16,14,15,6,17,26,27,3,13,25/E:(5,6)(7,8)(24,25)/CRV:28.6/rA:28nCCOCCNCCCCCCSCNCOCCCCCCCSOOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;s10;d25;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O4S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0726 |
Area: | 619.671 |
Solvation: | -4.4192 |
Coulombic: | -35.3008 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 418.532 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.04 |
LogP (Chemaxon): | 4.04 |
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.
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