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Chemical ID: 6280324
Chemical ID:
6280324
Name [?]:
ethyl 2-[6-methoxy-2-(3-phenylprop-2-enoylimino)benzothiazol-3-yl]acetate
SMILES [?]:
CCOC(=O)Cn1c2ccc(cc2sc1=NC(=O)C=Cc3ccccc3)OC
InChi [?]:
InChI=1/C21H20N2O4S/c1-3-27-20(25)14-23-17-11-10-16(26-2)13-18(17)28-21(23)22-19(24)12-9-15-7-5-4-6-8-15/h4-13H,3,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,24,23,25,22,26,20,10,9,19,12,6,21,11,8,13,17,4,15,16,7,18,5,27,3,14/E:(5,6)(7,8)/rA:28nCCOCOCNCCCCCCSCNCOCCCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s7s14;w15;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s11;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1165 |
Area: | 578.272 |
Solvation: | -4.3403 |
Coulombic: | -50.6046 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.461 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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