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Chemical ID: 6273399
Chemical ID:
6273399
Name [?]:
3-(2-chlorophenyl)-N-[3-(2-ethoxyethyl)-6-methoxy-benzothiazol-2-ylidene]-prop-2-enamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3Cl)OC
InChi [?]:
InChI=1/C21H21ClN2O3S/c1-3-27-13-12-24-18-10-9-16(26-2)14-19(18)28-21(24)23-20(25)11-8-15-6-4-5-7-17(15)22/h4-11,14H,3,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,22,23,21,24,19,9,8,18,5,4,11,20,10,25,7,12,16,14,26,15,6,17,27,3,13/rA:28nCCOCCNCCCCCCSCNCOCCCCCCCCClOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s25;s10;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0142 |
Area: | 581.862 |
Solvation: | -4.53229 |
Coulombic: | -40.411 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 416.922 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.89 |
LogP (Chemaxon): | 5.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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